Np mrd loader

Showing NP-Card for Methylhydrazine (NP0045163)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2022-03-10 18:59:03 UTC
Updated at2022-03-10 22:21:46 UTC
NP-MRD IDNP0045163
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethylhydrazine
DescriptionMethylhydrazine also known as monomethylhydrazine is a methylated derivative of hydrazine. Methylhydrazine is a colorless liquid with an ammonia-like odor. Methylhydrazine is a volatile compound with the chemical formula CH3(NH)NH2. It is used as a rocket propellant in bipropellant rocket engines because it is hypergolic with various oxidizers such as nitrogen tetroxide (N2O4) and nitric acid (HNO3). This chemical is toxic and carcinogenic in small amounts, but it is easily stored in orbit providing moderate performance for very low fuel tank system weight. Another known use of MMH is in the synthesis of Suritozole. Methylhydrazine is naturally produced and it is believed to be the main cause of the toxicity of mushrooms of genus Gyromitra, especially the false morel (Gyromitra esculenta). In this case, methylhydrazine is formed by the hydrolysis of gyromitrin (PMID: 1238907 ). Methylhydrazine has been reported as a volatile compound detected in cannabis samples obtained through police seizure (PMID: 26657499 ).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0045163 (Methylhydrazine)


  Mrv1652303202019002D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   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
M  END
Download

3D MOL for NP0045163 (Methylhydrazine)

     RDKit          3D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.9274   -0.2883   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    0.7623   -0.2487 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    0.2739   -0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -1.2339   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -0.4526    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    0.0395   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246    1.4450    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -0.3079    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -0.2380   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
M  END
Download

3D SDF for NP0045163 (Methylhydrazine)


  Mrv1652303202019002D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   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
M  END
> <DATABASE_ID>
NP0045163

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNN

> <INCHI_IDENTIFIER>
InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3

> <INCHI_KEY>
HDZGCSFEDULWCS-UHFFFAOYSA-N

> <FORMULA>
CH6N2

> <MOLECULAR_WEIGHT>
46.073

> <EXACT_MASS>
46.053098201

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.156705748782102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylhydrazine

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-0.8101142796666667

> <ALOGPS_LOGS>
1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.750912473951169

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
24.895700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl hydrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0045163 (Methylhydrazine)

Download
PDB for NP0045163 (Methylhydrazine)
HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.644  -2.104   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       4.977  -1.334   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

Download
3D PDB for NP0045163 (Methylhydrazine)
Download
SMILES for NP0045163 (Methylhydrazine)
CNN
Download
INCHI for NP0045163 (Methylhydrazine)
InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3
Download
View in JSmol
Synonyms
ValueSource
MonomethylhydrazineMeSH
Methyl-hydrazineChEMBL
Chemical FormulaCH6N2
Average Mass46.0730 Da
Monoisotopic Mass46.05310 Da
IUPAC Namemethylhydrazine
Traditional Namemethyl hydrazine
CAS Registry Number60-34-4
SMILES
CNN
InChI Identifier
InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3
InChI KeyHDZGCSFEDULWCS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cannabis sativaNULL
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylhydrazines. These are organonitrogen compounds that containing a hydrazine group to which an alkyl group is attached.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassHydrazines and derivatives  
Direct ParentAlkylhydrazines  
Alternative Parents
Substituents
  • Alkylhydrazine
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP-1.3ALOGPS
logP-0.81ChemAxon
logS1.2ALOGPS
pKa (Strongest Basic)5.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.9 m³·mol⁻¹ChemAxon
Polarizability5.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6061  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499  ] 
  2. Pyysalo H: Some new toxic compounds in false morels, Gyromitra esculenta. Naturwissenschaften. 1975 Aug;62(8):395. doi: 10.1007/BF00625355. [PubMed:1238907  ]