(2S)-2-amino-4-(4-chlorophenyl)butanoic acid

• ChemBase ID: 809474
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)([C@H](CCc1ccc(cc1)Cl)N)O
• Canonical SMILES: N[C@H](C(=O)O)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClNO2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,9H,3,6,12H2,(H,13,14)/t9-/m0/s1
• InChIKey: AQUBLNVPEAFNGD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(4-chlorophenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(4-chlorophenyl)butanoic acid
• Synonyms: (S)-2-AMINO-4-(4-CHLORO-PHENYL)-BUTYRIC ACID

Database IDs

• CAS Number: 157684-01-0

CALCULATED PROPERTIES

• Acid pKa: 1.9930161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1362862
• LogD (pH = 7.4): -0.13926265
• Log P: -0.13629492
• Molar Refractivity: 54.5221 cm^3
• Polarizability: 21.614626 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%