2-(2,5-dimethylphenyl)-2-hydroxyacetic acid

• ChemBase ID: 101015
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(C(C(=O)O)O)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1C(C(=O)O)O)C
• InChI: InChI=1S/C10H12O3/c1-6-3-4-7(2)8(5-6)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)
• InChIKey: RJKPCVWDAMENNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (2,5-dimethylphenyl)(hydroxy)acetic acid
• Synonyms: 2-(2,5-dimethylphenyl)-2-hydroxyacetic acid

Database IDs

• CAS Number: 5766-40-5
• MDL Number: MFCD00828768
• PubChem SID: 162086809
• PubChem CID: 277662

CALCULATED PROPERTIES

• Acid pKa: 4.042406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45386526
• LogD (pH = 7.4): -1.2115656
• Log P: 1.9226785
• Molar Refractivity: 48.7862 cm^3
• Polarizability: 18.677591 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%