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Showing NP-Card for 3-bromo-5-hydroxy-4-methoxybenzaldehyde (NP0164738)

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Record Information
Version1.0
Created at2022-09-02 23:40:26 UTC
Updated at2022-09-02 23:40:26 UTC
NP-MRD IDNP0164738
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-bromo-5-hydroxy-4-methoxybenzaldehyde
Description3-BROMO-5-HYDROXY-4-METHOXYBENZALDEHYDE belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 3-bromo-5-hydroxy-4-methoxybenzaldehyde is found in Rhodomela confervoides. Based on a literature review very few articles have been published on 3-BROMO-5-HYDROXY-4-METHOXYBENZALDEHYDE.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0164738 (3-bromo-5-hydroxy-4-methoxybenzaldehyde)


  Mrv1652309032201402D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0164738 (3-bromo-5-hydroxy-4-methoxybenzaldehyde)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.0946   -0.0014   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    0.8984    0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.5314    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -0.0193    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.2069    2.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -0.3950    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -0.2212   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -0.6097   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -0.4663   -1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    0.3310   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    0.7068   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    1.4675   -2.6411 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -0.0864    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.3892   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -1.0007   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.0623    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -0.8248    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -1.0417    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    0.4866   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
 10 19  1  0
M  END
Download

3D SDF for NP0164738 (3-bromo-5-hydroxy-4-methoxybenzaldehyde)


  Mrv1652309032201402D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164738

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(C=O)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C8H7BrO3/c1-12-8-6(9)2-5(4-10)3-7(8)11/h2-4,11H,1H3

> <INCHI_KEY>
XUMZJGFRKABSNY-UHFFFAOYSA-N

> <FORMULA>
C8H7BrO3

> <MOLECULAR_WEIGHT>
231.045

> <EXACT_MASS>
229.957857

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
18.0963229406698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-5-hydroxy-4-methoxybenzaldehyde

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.993264198666667

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.76749072963257

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9449743879999035

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.7089

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-5-hydroxy-4-methoxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0164738 (3-bromo-5-hydroxy-4-methoxybenzaldehyde)

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PDB for NP0164738 (3-bromo-5-hydroxy-4-methoxybenzaldehyde)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0164738 (3-bromo-5-hydroxy-4-methoxybenzaldehyde)
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SMILES for NP0164738 (3-bromo-5-hydroxy-4-methoxybenzaldehyde)
COC1=C(O)C=C(C=O)C=C1Br
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INCHI for NP0164738 (3-bromo-5-hydroxy-4-methoxybenzaldehyde)
InChI=1S/C8H7BrO3/c1-12-8-6(9)2-5(4-10)3-7(8)11/h2-4,11H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H7BrO3
Average Mass231.0450 Da
Monoisotopic Mass229.95786 Da
IUPAC Name3-bromo-5-hydroxy-4-methoxybenzaldehyde
Traditional Name3-bromo-5-hydroxy-4-methoxybenzaldehyde
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(C=O)C=C1Br
InChI Identifier
InChI=1S/C8H7BrO3/c1-12-8-6(9)2-5(4-10)3-7(8)11/h2-4,11H,1H3
InChI KeyXUMZJGFRKABSNY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Rhodomela confervoidesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassMethoxyphenols  
Direct ParentMethoxyphenols  
Alternative Parents
Substituents
  • Methoxyphenol
    • 

  • Hydroxybenzaldehyde
    • 

  • Anisole
    • 

  • Benzaldehyde
    • 

  • Benzoyl
    • 

  • 3-halophenol
    • 

  • 3-bromophenol
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Aryl-aldehyde
    • 

  • Alkyl aryl ether
    • 

  • Bromobenzene
    • 

  • Halobenzene
    • 

  • Monocyclic benzene moiety
    • 

  • Aryl halide
    • 

  • Aryl bromide
    • 

  • Ether
    • 

  • Aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organohalogen compound
    • 

  • Organobromide
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.36ALOGPS
logP1.99ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)8.77ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.71 m³·mol⁻¹ChemAxon
Polarizability18.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19910675  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12927995  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]