2-methyl-4-(2-methylbenzamido)benzoic acid

• ChemBase ID: 289876
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: O=C(O)c1ccc(NC(=O)c2ccccc2C)cc1C
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccc(c(c1)C)C(=O)O
• InChI: InChI=1S/C16H15NO3/c1-10-5-3-4-6-13(10)15(18)17-12-7-8-14(16(19)20)11(2)9-12/h3-9H,1-2H3,(H,17,18)(H,19,20)
• InChIKey: KJGSVQLCVULXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(2-methylbenzamido)benzoic acid
• IUPAC Traditional name: 2-methyl-4-(2-methylbenzamido)benzoic acid
• Synonyms: 2-Methyl-4-(2-methylbenzamido)benzoic acid

Database IDs

• CAS Number: 317374-08-6
• PubChem SID: 180675407
• PubChem CID: 25192117

CALCULATED PROPERTIES

• Acid pKa: 4.036056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2746592
• LogD (pH = 7.4): 0.6115291
• Log P: 3.7495563
• Molar Refractivity: 78.9301 cm^3
• Polarizability: 28.789646 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%