Record Information
Version1.0
Creation Date2016-05-22 03:28:20 UTC
Update Date2016-11-09 01:15:22 UTC
Accession NumberCHEM016346
Identification
Common NameMethyl carbazate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
MethoxycarbohydrazonateGenerator
Methyl carbazateMeSH
Methyl carbazic acidGenerator
Chemical FormulaC2H6N2O2
Average Molecular Mass90.082 g/mol
Monoisotopic Mass90.043 g/mol
CAS Registry Number6294-89-9
IUPAC Namemethoxycarbohydrazonic acid
Traditional Namemethoxycarbohydrazonic acid
SMILESCOC(O)=NN
InChI IdentifierInChI=1S/C2H6N2O2/c1-6-2(5)4-3/h3H2,1H3,(H,4,5)
InChI KeyWFJRIDQGVSJLLH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydrazinecarboxylic acid esters. These are ester derivatives of hydrazinecarboxylic acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassHydrazinecarboxylic acids and derivatives
Direct ParentHydrazinecarboxylic acid esters
Alternative Parents
Substituents
  • Hydrazinecarboxylic acid ester
  • Carbonic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility45 g/LALOGPS
logP-0.98ALOGPS
logP0.079ChemAxon
logS-0.3ALOGPS
pKa (Strongest Acidic)4.13ChemAxon
pKa (Strongest Basic)0.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.84 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity21.36 m³·mol⁻¹ChemAxon
Polarizability7.99 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-0723b27b63622c42f6c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-238c34345a1239f4d03cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9000000000-d177dff8463580b57d09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-9000000000-39b06d9cbdb7dc205d87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-1e2d11d5a2dceff9c3d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-3b5f02308bcd97d382c0Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID80519
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available