2-(1H-imidazol-1-yl)-5-methylbenzoic acid

• ChemBase ID: 273789
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(c(n2cncc2)ccc(c1)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)n1cncc1
• InChI: InChI=1S/C11H10N2O2/c1-8-2-3-10(9(6-8)11(14)15)13-5-4-12-7-13/h2-7H,1H3,(H,14,15)
• InChIKey: LGYWONXHPYENRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-5-methylbenzoic acid
• IUPAC Traditional name: 2-(imidazol-1-yl)-5-methylbenzoic acid
• Synonyms: 2-(1H-imidazol-1-yl)-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD16783191
• PubChem SID: 164329699
• PubChem CID: 54592928

CALCULATED PROPERTIES

• Acid pKa: 3.6058617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.025388047
• LogD (pH = 7.4): -0.98268
• Log P: 0.021494713
• Molar Refractivity: 66.3038 cm^3
• Polarizability: 21.505634 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.401

Product Information

• Purity: 95%