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

• ChemBase ID: 77341
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: N[C@@H](Cc1c(cccc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1Cl)N
• InChI: InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: CVZZNRXMDCOHBG-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103616-89-3
• MDL Number: MFCD00077921
• Beilstein Number: 2723444
• PubChem SID: 162042214
• PubChem CID: 2761491

CALCULATED PROPERTIES

• Acid pKa: 1.8550739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.58083665
• LogD (pH = 7.4): -0.5850609
• Log P: -0.58090013
• Molar Refractivity: 49.9211 cm^3
• Polarizability: 19.78481 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-199°C
• Optical Rotation: [α]20/D -9±1°, c = 1% in H2O

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); 98%; 98+%
• Impurities: ≤2% water
• Empirical Formula (Hill Notation): C9H10ClNO2