5-chloro-2-(3-methoxyphenyl)-1H-imidazole

• ChemBase ID: 803486
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: [nH]1c(ncc1Cl)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1ncc([nH]1)Cl
• InChI: InChI=1S/C10H9ClN2O/c1-14-8-4-2-3-7(5-8)10-12-6-9(11)13-10/h2-6H,1H3,(H,12,13)
• InChIKey: POATVVBVDDATBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3-methoxyphenyl)-1H-imidazole
• IUPAC Traditional name: 4-chloro-2-(3-methoxyphenyl)-3H-imidazole
• Synonyms: 5-CHLORO-2-(3-METHOXYPHENYL)-1H-IMIDAZOLE

CALCULATED PROPERTIES

• Acid pKa: 9.623924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9356441
• LogD (pH = 7.4): 2.037127
• Log P: 2.04093
• Molar Refractivity: 65.3835 cm^3
• Polarizability: 21.821686 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%