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

• ChemBase ID: 17265
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(Cc2ccc(cc2)C(=O)O)c(ncc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1ccnc1C
• InChI: InChI=1S/C12H12N2O2/c1-9-13-6-7-14(9)8-10-2-4-11(5-3-10)12(15)16/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: ZZIJCEAXGOLEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-1H-imidazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2-methylimidazol-1-yl)methyl]benzoic acid
• Synonyms: 4-(2-Methyl-imidazol-1-ylmethyl)-benzoic acid; 4-(2-Methyl-imidazol-1-ylmethyl)-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD07186454; MFCD09743476
• PubChem SID: 160980572
• PubChem CID: 3159711

CALCULATED PROPERTIES

• Acid pKa: 4.160706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29206726
• LogD (pH = 7.4): -0.057555087
• Log P: 0.26968652
• Molar Refractivity: 60.219 cm^3
• Polarizability: 22.591076 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.829

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl