methyl 4-(1H-imidazol-1-ylmethyl)benzoate

• ChemBase ID: 92584
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1cn(cc1)Cc1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C12H12N2O2/c1-16-12(15)11-4-2-10(3-5-11)8-14-7-6-13-9-14/h2-7,9H,8H2,1H3
• InChIKey: HMWIIHIOSBESMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1H-imidazol-1-ylmethyl)benzoate
• IUPAC Traditional name: methyl 4-(imidazol-1-ylmethyl)benzoate
• Synonyms: methyl 4-(1H-imidazol-1-ylmethyl)benzoate; Methyl 4-(1H-imidazol-1-ylmethyl)benzoate 97%

Database IDs

• CAS Number: 160446-18-4
• MDL Number: MFCD00608318
• PubChem SID: 162079282
• PubChem CID: 3164140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2782385
• LogD (pH = 7.4): 1.7428375
• Log P: 1.806402
• Molar Refractivity: 60.5474 cm^3
• Polarizability: 22.917309 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79.5-81°C

Product Information

• Purity: 97%