2-(2-hydroxy-4-methoxybenzoyl)benzoic acid

• ChemBase ID: 111683
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: COc1ccc(c(O)c1)C(=O)c1ccccc1C(=O)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H12O5/c1-20-9-6-7-12(13(16)8-9)14(17)10-4-2-3-5-11(10)15(18)19/h2-8,16H,1H3,(H,18,19)
• InChIKey: JLZIIHMTTRXXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxy-4-methoxybenzoyl)benzoic acid
• IUPAC Traditional name: 2-(2-hydroxy-4-methoxybenzoyl)benzoic acid
• Synonyms: 2'-CARBOXY-2-HYDROXY-4-METHOXYBENZOPHENONE

Database IDs

• CAS Number: 4756-45-0
• PubChem SID: 162097094
• PubChem CID: 20885

CALCULATED PROPERTIES

• Acid pKa: 3.4057565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1957309
• LogD (pH = 7.4): -0.20573425
• Log P: 3.2789452
• Molar Refractivity: 72.3338 cm^3
• Polarizability: 27.453165 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220359

MP Biomedicals Rare Chemical collection