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

• ChemBase ID: 809460
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)([C@H](CCc1c(cccc1)Cl)N)O
• Canonical SMILES: OC(=O)[C@H](CCc1ccccc1Cl)N
• InChI: InChI=1S/C10H12ClNO2/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
• InChIKey: ZYQDUOLAVXZHAL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.13628627
• LogD (pH = 7.4): -0.13926299
• Log P: -0.13629507
• Molar Refractivity: 54.5221 cm^3
• Polarizability: 21.617313 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.9926757
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Product Information

• Purity: 98%