Showing metabocard for Beta-Aminopropionitrile (BMDB0004101)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:07:56 UTC
Update Date2020-05-11 20:03:21 UTC
BMDB IDBMDB0004101
Secondary Accession Numbers
  • BMDB04101
Metabolite Identification
Common NameBeta-Aminopropionitrile
DescriptionBeta-Aminopropionitrile, also known as 2-cyanoethylamine or BAPN, belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Beta-Aminopropionitrile is a drug. Beta-Aminopropionitrile is a very strong basic compound (based on its pKa). Beta-Aminopropionitrile exists in all living organisms, ranging from bacteria to humans. Beta-Aminopropionitrile is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-CyanoethylamineChEBI
3-AminopropionitrileChEBI
3-AminopropiononitrileChEBI
AminopropionitrileChEBI
BAPNChEBI
beta-AlaninenitrileChEBI
beta-Aminoethyl cyanideChEBI
beta-CyanoethylamineChEBI
H2NCH2CH2CNChEBI
b-AlaninenitrileGenerator
Β-alaninenitrileGenerator
b-Aminoethyl cyanideGenerator
Β-aminoethyl cyanideGenerator
b-CyanoethylamineGenerator
Β-cyanoethylamineGenerator
b-AminopropionitrileGenerator
Β-aminopropionitrileGenerator
3-AminopropanenitrileHMDB
b-AlaminenitrileHMDB
beta-AlaminenitrileHMDB
beta AminopropionitrileHMDB
beta-AminopropionitrileKEGG
Chemical FormulaC3H6N2
Average Molecular Weight70.0931
Monoisotopic Molecular Weight70.053098202
IUPAC Name3-aminopropanenitrile
Traditional Nameβ aminopropionitrile
CAS Registry Number151-18-8
SMILES
NCCC#N
InChI Identifier
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
InChI KeyAGSPXMVUFBBBMO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentNitriles
Alternative Parents
Substituents
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.1ALOGPS
logP-0.85ChemAxon
logS-0.28ALOGPS
pKa (Strongest Basic)7.85ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.81 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.68 m³·mol⁻¹ChemAxon
Polarizability7.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Fibroblasts
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FibroblastsExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0004101
DrugBank IDDB11483
Phenol Explorer Compound IDNot Available
FooDB IDFDB012565
KNApSAcK IDNot Available
Chemspider ID21241485
KEGG Compound IDC05670
BioCyc IDBETA-AMINOPROPIONITRILE
BiGG IDNot Available
Wikipedia LinkAminopropionitrile
METLIN ID7017
PubChem Compound1647
PDB IDNot Available
ChEBI ID27413
References
Synthesis ReferenceSmolin, Edwin M.; Beegle, L. Clair. Continuous high-pressure synthesis of 3-aminopropionitrile. Journal of Industrial and Engineering Chemistry (Washington, D. C.) (1958), 50 1115-18.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available