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

• ChemBase ID: 77346
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: N[C@H](Cc1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: N[C@@H](C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
• InChIKey: NIGWMJHCCYYCSF-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(4-chlorophenyl)propanoic acid
• Synonyms: (2R)-2-Amino-3-(4-chlorophenyl)propanoic acid; 4-Chloro-D-phenylalanine; (R)-3-Amino-3-(4-chlorophenyl)propanoic acid; D-PCP; D-PCPA; 4-Chloro-D-phenylalanine; (R)-beta-4-Chlorophenylalanine; (R)-2-Amino-3-(4-chlorophenyl)propionic acid; H-D-Phe(4-Cl)-OH; 4-氯-D-苯基丙氨酸

Database IDs

• CAS Number: 131690-61-4; 14091-08-8
• MDL Number: MFCD03840387; MFCD00079675
• Beilstein Number: 2416151
• PubChem SID: 24892996; 162042219
• PubChem CID: 667429

CALCULATED PROPERTIES

• Acid pKa: 1.8527507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5808601
• LogD (pH = 7.4): -0.58447915
• Log P: -0.580907
• Molar Refractivity: 49.9211 cm^3
• Polarizability: 19.781939 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260°C

Safety Information

• Storage Warning: Toxic/Store at -20°C
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25-43
• Safety Statements: 24-37-45; 36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A; P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 95+%; 97%; 98%