2-amino-3-(3-cyanophenyl)propanoic acid

• ChemBase ID: 801008
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: C(=O)(C(Cc1cc(ccc1)C#N)N)O
• Canonical SMILES: N#Cc1cccc(c1)CC(C(=O)O)N
• InChI: InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)
• InChIKey: ZHUOMTMPTNZOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-cyanophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(3-cyanophenyl)propanoic acid
• Synonyms: 2-Amino-3-(3-cyano-phenyl)-propionic acid

Database IDs

• CAS Number: 63999-80-4

CALCULATED PROPERTIES

• Acid pKa: 0.65321785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3289156
• LogD (pH = 7.4): -1.3327881
• Log P: -1.3288927
• Molar Refractivity: 50.8379 cm^3
• Polarizability: 19.726416 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%