(2R)-2-amino-3-(4-cyanophenyl)propanoic acid

• ChemBase ID: 78121
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: O=C([C@@H](Cc1ccc(cc1)C#N)N)O
• Canonical SMILES: N[C@@H](C(=O)O)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C10H10N2O2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m1/s1
• InChIKey: KWIPUXXIFQQMKN-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-cyanophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(4-cyanophenyl)propanoic acid
• Synonyms: (R)-2-Amino-3-(4-cyanophenyl)propanoic acid; (2S)-2-Amino-3-(4-cyanophenyl)propanoic acid; 4-Cyano-L-phenylalanine 99%

Database IDs

• CAS Number: 167479-78-9; 263396-44-7
• MDL Number: MFCD00270364
• PubChem SID: 162042942
• PubChem CID: 1501864

CALCULATED PROPERTIES

• Acid pKa: 1.1961069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3288964
• LogD (pH = 7.4): -1.3327204
• Log P: -1.3289015
• Molar Refractivity: 50.8379 cm^3
• Polarizability: 19.72638 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%