1-(4-methoxyphenyl)-2-methyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 35774
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1(n(c2c(n1)cc(C(=O)O)cc2)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)n1c(C)nc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C16H14N2O3/c1-10-17-14-9-11(16(19)20)3-8-15(14)18(10)12-4-6-13(21-2)7-5-12/h3-9H,1-2H3,(H,19,20)
• InChIKey: HOTZZQAFAOSRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-methyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(4-Methoxyphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD02939955
• PubChem SID: 160999081
• PubChem CID: 5048732

CALCULATED PROPERTIES

• Acid pKa: 2.327457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3918135
• LogD (pH = 7.4): -0.71758735
• Log P: 0.48619458
• Molar Refractivity: 88.1222 cm^3
• Polarizability: 31.525146 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false