2-aminopropanenitrile

• ChemBase ID: 160447
• Molecular Formular: C3H6N2
• Molecular Mass: 70.09314
• Monoisotopic Mass: 70.0530982
• SMILES: C(C#N)(N)C
• Canonical SMILES: CC(C#N)N
• InChI: InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3
• InChIKey: UAMZETBJZRERCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopropanenitrile
• IUPAC Traditional name: α-aminopropionitrile
• Synonyms: 2-Aminopropanenitrile; Alaninenitrile; DL-α-Aminopropionitrile; α-Aminopropionitrile; α-DL-Alanylnitrile; rac-α-Aminopropionitrile

Database IDs

• CAS Number: 2134-48-7
• PubChem SID: 162254582
• PubChem CID: 411840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.684846
• LogD (pH = 7.4): -0.59015536
• Log P: -0.52076244
• Molar Refractivity: 19.4766 cm^3
• Polarizability: 7.62496 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A628180

Chiral Alanine manufacturing from racemic Aminopropionitrile with Rhodococcus bacteria. Peptide alanylnitrile toxicity.

REFERENCES

• Szewczuk, A., et al.: Arch. Immunol. Therap. Exper., 22, 105 (1974)