2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-3,4-dimethoxypyridine

• ChemBase ID: 123902
• Molecular Formular: C11H11Cl2N3O2
• Molecular Mass: 288.12994
• Monoisotopic Mass: 287.02283197
• SMILES: n1(c(c(nc1)Cl)Cl)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H11Cl2N3O2/c1-17-8-3-4-14-7(9(8)18-2)5-16-6-15-10(12)11(16)13/h3-4,6H,5H2,1-2H3
• InChIKey: GQWXJWRORWHVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-3,4-dimethoxypyridine
• IUPAC Traditional name: 2-[(4,5-dichloroimidazol-1-yl)methyl]-3,4-dimethoxypyridine
• Synonyms: 2-((4,5-dichloro-1H-imidazol-1-yl)methyl)-3,4-dimethoxypyridine

Database IDs

• PubChem SID: 162218255
• PubChem CID: 49651917

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.71033406
• LogD (pH = 7.4): 1.4619548
• Log P: 1.4946591
• Molar Refractivity: 69.4414 cm^3
• Polarizability: 26.640762 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true