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

• ChemBase ID: 77342
• 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-/m1/s1
• InChIKey: CVZZNRXMDCOHBG-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80126-50-7; 103616-89-3
• MDL Number: MFCD00077920
• PubChem SID: 162042215
• PubChem CID: 6951092

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: 211-213°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%