methyl 2-(4-methylphenyl)benzoate

• ChemBase ID: 75159
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O(C(=O)c1ccccc1c1ccc(cc1)C)C
• Canonical SMILES: COC(=O)c1ccccc1c1ccc(cc1)C
• InChI: InChI=1S/C15H14O2/c1-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17-2/h3-10H,1-2H3
• InChIKey: IHNIAWHITVGYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methylphenyl)benzoate
• IUPAC Traditional name: methyl 2-(4-methylphenyl)benzoate
• Synonyms: 4'-Methyl-biphenyl-2-carboxylic acid methyl ester; 4'-Methyl-[1,1'-biphenyl]-2-carboxylic Acid Methyl Ester; Methyl 2-(4-Methylphenyl)benzoate; Methyl 4-Methyl-2'-biphenylcarboxylate; Methyl 4'-Methylbiphenyl-2-carboxylate; Methyl 2-(p-Tolyl)benzoate

Database IDs

• CAS Number: 114772-34-8
• MDL Number: MFCD03453661
• PubChem SID: 162040077
• PubChem CID: 1393873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1373696
• LogD (pH = 7.4): 4.1373696
• Log P: 4.1373696
• Molar Refractivity: 68.2607 cm^3
• Polarizability: 27.526035 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M331860

Methyl 2-(p-Tolyl)benzoate is an intermediate in the synthesis of Telmisartan (T017000) analogs.

REFERENCES

• Ries, U., et al.: J. Med. Chem., 36, 4040 (1993)
• Balmforth, A., et al.: Biol. Chem., 272, 4245 (1993)