2-(3-benzylphenyl)propanoic acid

• ChemBase ID: 165993
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: c1cccc(c1)Cc1cccc(c1)C(C)C(=O)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)Cc1ccccc1)C
• InChI: InChI=1S/C16H16O2/c1-12(16(17)18)15-9-5-8-14(11-15)10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,17,18)
• InChIKey: RYYYTOGKTKBJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzylphenyl)propanoic acid
• IUPAC Traditional name: 2-(3-benzylphenyl)propanoic acid
• Synonyms: α-Methyl-3-(phenylmethyl)benzeneacetic Acid; α-(3-Benzylphenyl)propionic Acid; Deoxy Ketoprofen

Database IDs

• CAS Number: 73913-48-1
• PubChem SID: 162260126
• PubChem CID: 10951683

CALCULATED PROPERTIES

• Acid pKa: 4.5960693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.291812
• LogD (pH = 7.4): 1.5160269
• Log P: 4.2457743
• Molar Refractivity: 71.6773 cm^3
• Polarizability: 27.729893 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - D239990

Intermediate in the preparation of antiinflammatory agents

REFERENCES

• Allegretti, M., et al.: J. Med. Chem., 48, 4312 (2005)
• Moriconi, A., et al.: J. Med. Chem., 50, 3984 (2005)