2-(3-benzoylphenyl)acetic acid

• ChemBase ID: 166450
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c1cccc(c1)C(=O)c1cccc(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)
• InChIKey: ALDSXDRDRWDASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzoylphenyl)acetic acid
• IUPAC Traditional name: (3-benzoylphenyl)acetic acid
• Synonyms: 3-Benzoylphenylacetic acid; (3-Benzoylbenzene)acetic Acid; (3-Benzoylphenyl)acetic Acid; 2-(3-Benzoylphenyl)acetic Acid; RU 4462; m-Benzoylphenylacetic Acid; Desmethyl Ketoprofen

Database IDs

• CAS Number: 22071-22-3
• MDL Number: MFCD00046549
• PubChem SID: 162260583
• PubChem CID: 30931

CALCULATED PROPERTIES

• Acid pKa: 3.8426342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4093174
• LogD (pH = 7.4): -0.17193586
• Log P: 3.070347
• Molar Refractivity: 67.9411 cm^3
• Polarizability: 26.163647 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White to Tan Solid
• Melting Point: 112-114°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - D291830

Shows antiinflammatory and analgesic activities. It can be used as neoplasm inhibitors and for treatment of angiogenesis-related disorders.

REFERENCES

• Allais, A., et al.: Eur. J. Med. Chem., 9, 381 (1974).