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

• ChemBase ID: 66794
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: C(=O)([C@@H](N)Cc1cc(ccc1)C#N)O
• Canonical SMILES: N#Cc1cccc(c1)C[C@@H](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)/t9-/m0/s1
• InChIKey: ZHUOMTMPTNZOJE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-cyanophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3-cyanophenyl)propanoic acid
• Synonyms: 3-Cyano-L-phenylalanine; H-Phe(3-CN)-OH; 3-Cyano-L-phenylalanine; L-3-Cyanophenylalanine; (S)-2-Amino-3-(3-cyanophenyl)propanoic acid; 3-氰-L-苯基丙氨酸

Database IDs

• CAS Number: 57213-48-6
• MDL Number: MFCD01860885
• PubChem SID: 162032530
• PubChem CID: 2734509

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

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%