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

• ChemBase ID: 815767
• 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-/m0/s1
• InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rac-(2R)-2-amino-3-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: rac-(2R)-2-amino-3-(4-chlorophenyl)propanoic acid
• Synonyms: DL-4-CHLOROPHENYLALANINE

Database IDs

• CAS Number: 7424-00-2

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

Product Information

• Purity: 98%