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

• ChemBase ID: 77343
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: N[C@@H](Cc1cc(ccc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1cccc(c1)Cl)N
• InChI: InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: JJDJLFDGCUYZMN-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-chlorophenyl)propanoic acid
• IUPAC Traditional name: C9H10ClNO2
• Synonyms: 3-Chloro-L-phenylalanine; (S)-2-Amino-3-(3-chloro-phenyl)-propionic acid; (S)-2-Amino-3-(3-chlorophenyl)propionic acid; H-Phe(3-Cl)-OH; 3-Chloro-L-phenylalanine; 3-氯-L-苯基丙氨酸

Database IDs

• CAS Number: 80126-51-8
• MDL Number: MFCD01075124
• PubChem SID: 162042216
• PubChem CID: 2761492

CALCULATED PROPERTIES

• Acid pKa: 1.8533028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5808555
• LogD (pH = 7.4): -0.5845929
• Log P: -0.5809056
• Molar Refractivity: 49.9211 cm^3
• Polarizability: 19.782347 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%