3-amino-2-cyanopropanoic acid

• ChemBase ID: 78037
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: NCC(C#N)C(=O)O
• Canonical SMILES: NCC(C(=O)O)C#N
• InChI: InChI=1S/C4H6N2O2/c5-1-3(2-6)4(7)8/h3H,1,5H2,(H,7,8)
• InChIKey: XYOVPXAWSITHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-cyanopropanoic acid
• IUPAC Traditional name: 3-amino-2-cyanopropanoic acid
• Synonyms: 3-Amino-2-cyanopropionic acid; 3-Amino-2-cyanopropanoic acid 97+%

Database IDs

• PubChem SID: 162104432
• PubChem CID: 45933817

CALCULATED PROPERTIES

• Acid pKa: 2.6483011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3814876
• LogD (pH = 7.4): -3.476549
• Log P: -3.3816352
• Molar Refractivity: 25.9738 cm^3
• Polarizability: 10.094202 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165°C

Safety Information

• Storage Warning: Toxic/Harmful