(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid

• ChemBase ID: 801071
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)([C@H](Cc1c(cc(cc1C)O)C)C)O
• Canonical SMILES: OC(=O)[C@H](Cc1c(C)cc(cc1C)O)C
• InChI: InChI=1S/C12H16O3/c1-7-4-10(13)5-8(2)11(7)6-9(3)12(14)15/h4-5,9,13H,6H2,1-3H3,(H,14,15)/t9-/m0/s1
• InChIKey: LPPITBJXYYCDEQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid
• Synonyms: (S)-3-(4-Hydroxy-2,6-dimethyl-phenyl)-2-methyl-propionic acid

Database IDs

• CAS Number: 332186-76-2

CALCULATED PROPERTIES

• Acid pKa: 4.52721
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3062804
• LogD (pH = 7.4): 0.53305227
• Log P: 3.3218265
• Molar Refractivity: 58.6044 cm^3
• Polarizability: 22.340723 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%