(2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid

• ChemBase ID: 1437
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O=C([C@@H](Cc1ccccc1O)C)O
• Canonical SMILES: OC(=O)[C@@H](Cc1ccccc1O)C
• InChI: InChI=1S/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
• InChIKey: HGNFDPZASRDVLL-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid
• IUPAC Traditional name: (2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid
• Synonyms: Trans-O-Hydroxy-Alpha-Methyl Cinnamate

Database IDs

• PubChem SID: 160964896; 46504895
• PubChem CID: 17754112

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.279917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0515646
• LogD (pH = 7.4): -0.6871267
• Log P: 2.2949836
• Molar Refractivity: 48.522 cm^3
• Polarizability: 18.817972 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.65
• LOG S: -1.96
• Solubility (Water): 1.97e+00 g/l

DETAILS

DrugBank - DB01662

Drug information: experimental