4-(2-methyl-1H-imidazol-1-yl)benzoic acid hydrochloride

• ChemBase ID: 101431
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: n1(c(ncc1)C)c1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)n1ccnc1C.Cl
• InChI: InChI=1S/C11H10N2O2.ClH/c1-8-12-6-7-13(8)10-4-2-9(3-5-10)11(14)15;/h2-7H,1H3,(H,14,15);1H
• InChIKey: BEEGRPWPKUMZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)benzoic acid hydrochloride
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate

Database IDs

• CAS Number: 921938-78-5
• MDL Number: MFCD09258631
• PubChem SID: 162088216
• PubChem CID: 24229640

CALCULATED PROPERTIES

• Acid pKa: 4.666434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48764312
• LogD (pH = 7.4): -1.0541614
• Log P: -0.547652
• Molar Refractivity: 65.7033 cm^3
• Polarizability: 21.501606 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%