4-(1H-imidazol-1-ylmethyl)benzoic acid hydrochloride

• ChemBase ID: 101261
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: n1cn(cc1)Cc1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1cncc1.Cl
• InChI: InChI=1S/C11H10N2O2.ClH/c14-11(15)10-3-1-9(2-4-10)7-13-6-5-12-8-13;/h1-6,8H,7H2,(H,14,15);1H
• InChIKey: MZTHHEXWAYFTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)benzoic acid hydrochloride
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)benzoic acid hydrochloride
• Synonyms: 4-(1H-imidazol-1-ylmethyl)benzoic acid hydrochloride

Database IDs

• CAS Number: 135611-32-4
• MDL Number: MFCD08271922
• PubChem SID: 162088249
• PubChem CID: 18525764

CALCULATED PROPERTIES

• Acid pKa: 4.160525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63696784
• LogD (pH = 7.4): -0.08506234
• Log P: 0.67574584
• Molar Refractivity: 55.7783 cm^3
• Polarizability: 20.830374 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%