3-Aminopropionitrile fumarate (CHEM018523)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:18:33 UTC
Update Date2016-11-09 01:15:49 UTC
Accession NumberCHEM018523
Identification
Common Name3-Aminopropionitrile fumarate
ClassSmall Molecule
DescriptionA fumarate salt prepared from beta-aminopropionitrile by reaction of one molecule of fumaric acid for every two molecules of beta-aminopropionitrile.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Cyanoethylamine hemifumarateChEBI
BAPN fumarateChEBI
beta-Aminopropionitrile, fumarateChEBI
Bis(3-aminopropionitrile) fumarateChEBI
Di-beta-aminopropionitrile fumarateChEBI
2-Cyanoethylamine hemifumaric acidGenerator
BAPN fumaric acidGenerator
b-Aminopropionitrile, fumarateGenerator
b-Aminopropionitrile, fumaric acidGenerator
beta-Aminopropionitrile, fumaric acidGenerator
Β-aminopropionitrile, fumarateGenerator
Β-aminopropionitrile, fumaric acidGenerator
Bis(3-aminopropionitrile) fumaric acidGenerator
Di-b-aminopropionitrile fumarateGenerator
Di-b-aminopropionitrile fumaric acidGenerator
Di-beta-aminopropionitrile fumaric acidGenerator
Di-β-aminopropionitrile fumarateGenerator
Di-β-aminopropionitrile fumaric acidGenerator
b-Aminopropionitrile hemifumarateGenerator
b-Aminopropionitrile hemifumaric acidGenerator
beta-Aminopropionitrile hemifumaric acidGenerator
Β-aminopropionitrile hemifumarateGenerator
Β-aminopropionitrile hemifumaric acidGenerator
3-Aminopropanenitrile;(e)-but-2-enedioateGenerator
Chemical FormulaC10H16N4O4
Average Molecular Mass256.262 g/mol
Monoisotopic Mass256.117 g/mol
CAS Registry Number2079-89-2
IUPAC Name(2E)-but-2-enedioic acid; bis(3-aminopropanenitrile)
Traditional Namefumaric acid; bis(β aminopropionitrile)
SMILESNCCC#N.NCCC#N.[H]\C(=C(\[H])C(O)=O)C(O)=O
InChI IdentifierInChI=1S/C4H4O4.2C3H6N2/c5-3(6)1-2-4(7)8;2*4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);2*1-2,4H2/b2-1+;;
InChI KeyNYMXYZMHOZAPHQ-SEPHDYHBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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 Solubility24.1 g/LALOGPS
logP0.21ALOGPS
logP-0.041ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity24.61 m³·mol⁻¹ChemAxon
Polarizability9.35 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, Positivesplash10-0a4i-0090000000-1dc055041f07987c0314Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-1dc055041f07987c0314Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0090000000-1dc055041f07987c0314Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-8dfd1bf905c98c47f5fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-8dfd1bf905c98c47f5fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0090000000-8dfd1bf905c98c47f5fcSpectrum
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 LinkAminopropionitrile
Chemspider IDNot Available
ChEBI ID91084
PubChem Compound ID5462653
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=2264079
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=2934220
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=3231897
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=3460538
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=3619271
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=3629446
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=6151163
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=6253968
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=6544776
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=6617824
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=6705893
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=6959999
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=7297098
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=7372099
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=8590090