2-hydroxy-3-methoxy-5-methylbenzoic acid

• ChemBase ID: 271679
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1(c(c(cc(c1)C)OC)O)C(=O)O
• Canonical SMILES: COc1cc(C)cc(c1O)C(=O)O
• InChI: InChI=1S/C9H10O4/c1-5-3-6(9(11)12)8(10)7(4-5)13-2/h3-4,10H,1-2H3,(H,11,12)
• InChIKey: WSPPAIWUMWEZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methoxy-5-methylbenzoic acid
• IUPAC Traditional name: 2-hydroxy-3-methoxy-5-methylbenzoic acid
• Synonyms: 2-hydroxy-3-methoxy-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD11203629
• PubChem SID: 164327589
• PubChem CID: 268739

CALCULATED PROPERTIES

• Acid pKa: 2.551525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5147441
• LogD (pH = 7.4): -1.1761107
• Log P: 2.3330135
• Molar Refractivity: 46.7995 cm^3
• Polarizability: 17.604872 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.484

Product Information

• Purity: 95%