(2S)-2-amino-3-cyanopropanoic acid

• ChemBase ID: 102280
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: N[C@@H](CC#N)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CC#N
• InChI: InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1
• InChIKey: BXRLWGXPSRYJDZ-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-cyanopropanoic acid
• IUPAC Traditional name: 3-cyanoalanine; 3-cyano-L-alanine
• Synonyms: β-Cyano-L-alanine; β-CYANO-L-ALANINE

Database IDs

• CAS Number: 6232-19-5
• MDL Number: MFCD00021722
• PubChem SID: 24893182; 162088688
• PubChem CID: 439742

CALCULATED PROPERTIES

• Acid pKa: 0.22908299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.432047
• LogD (pH = 7.4): -3.7862275
• Log P: -3.4247441
• Molar Refractivity: 25.512 cm^3
• Polarizability: 10.094202 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 02100948

Crystalline