methyl 3-(1-methyl-1H-imidazol-2-yl)benzoate

• ChemBase ID: 650847
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(n(ccn1)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1nccn1C
• InChI: InChI=1S/C12H12N2O2/c1-14-7-6-13-11(14)9-4-3-5-10(8-9)12(15)16-2/h3-8H,1-2H3
• InChIKey: FDDDNUWAPKAQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-methyl-1H-imidazol-2-yl)benzoate
• IUPAC Traditional name: methyl 3-(1-methylimidazol-2-yl)benzoate
• Synonyms: methyl 3-(1-methyl-1H-imidazol-2-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5151217
• LogD (pH = 7.4): 2.0856397
• Log P: 2.106699
• Molar Refractivity: 71.0364 cm^3
• Polarizability: 23.584885 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -2.54
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3