3-(1H-imidazol-1-ylmethyl)benzoic acid

• ChemBase ID: 17263
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1cn(cc1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Cn1cncc1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7H2,(H,14,15)
• InChIKey: IGQPNWMJMSQCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07643273
• PubChem SID: 160980570
• PubChem CID: 6484269

CALCULATED PROPERTIES

• Acid pKa: 4.0367627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6322809
• LogD (pH = 7.4): -0.086893216
• Log P: 0.6665605
• Molar Refractivity: 55.7783 cm^3
• Polarizability: 20.830257 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.498

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%