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

• ChemBase ID: 117296
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1cn(cc1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2,(H,14,15)
• InChIKey: PBTHRDAMTTXZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271922; MFCD09736739
• PubChem SID: 162102029
• PubChem CID: 10330479

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

Physical Property

• Partition Coefficient: 1.497
• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl