3-(1H-imidazol-1-ylmethyl)-4-methoxybenzoic acid

• ChemBase ID: 33739
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(cc(C(=O)O)ccc1OC)Cn1cncc1
• Canonical SMILES: COc1ccc(cc1Cn1cncc1)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-17-11-3-2-9(12(15)16)6-10(11)7-14-5-4-13-8-14/h2-6,8H,7H2,1H3,(H,15,16)
• InChIKey: FXQYSEITUGBQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-4-methoxybenzoic acid
• Synonyms: 3-(1H-Imidazol-1-ylmethyl)-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD10485419
• PubChem SID: 160997046
• PubChem CID: 24225570

CALCULATED PROPERTIES

• Acid pKa: 4.3330173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4880793
• LogD (pH = 7.4): -0.23968893
• Log P: 0.42904004
• Molar Refractivity: 62.2415 cm^3
• Polarizability: 23.370068 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false