(2S)-2-(4-chlorophenyl)-3-methylbutanoic acid

• ChemBase ID: 799402
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)([C@@H](C(C)C)c1ccc(cc1)Cl)O
• Canonical SMILES: CC([C@@H](c1ccc(cc1)Cl)C(=O)O)C
• InChI: InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)/t10-/m0/s1
• InChIKey: VTJMSIIXXKNIDJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-chlorophenyl)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(4-chlorophenyl)-3-methylbutanoic acid
• Synonyms: (S)-2-(4-Chloro-phenyl)-3-methyl-butyric acid

Database IDs

• CAS Number: 55332-38-2

CALCULATED PROPERTIES

• Acid pKa: 4.153505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1268294
• LogD (pH = 7.4): 0.42506593
• Log P: 3.4896128
• Molar Refractivity: 55.8945 cm^3
• Polarizability: 21.917837 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%