4-[(benzyloxy)methyl]-2-butyl-5-chloro-1H-imidazole

• ChemBase ID: 163163
• Molecular Formular: C15H19ClN2O
• Molecular Mass: 278.77716
• Monoisotopic Mass: 278.11859092
• SMILES: c1([nH]c(c(n1)COCc1ccccc1)Cl)CCCC
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)COCc1ccccc1
• InChI: InChI=1S/C15H19ClN2O/c1-2-3-9-14-17-13(15(16)18-14)11-19-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,18)
• InChIKey: BPRFBRRGRCRQCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(benzyloxy)methyl]-2-butyl-5-chloro-1H-imidazole
• IUPAC Traditional name: 4-[(benzyloxy)methyl]-2-butyl-5-chloro-1H-imidazole
• Synonyms: 2-Butyl-5-chloro-4-[(phenylmethoxy)methyl]-1H-imidazole; 2-Butyl-4-chloro-5-[(phenylmethoxy)methyl]-1H-imidazole; 2-Butyl-4-chloro-5-benzyloxymethyl-1H-imidazole

Database IDs

• CAS Number: 679412-76-1
• PubChem SID: 162257298
• PubChem CID: 11558193

CALCULATED PROPERTIES

• Acid pKa: 10.165198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.408221
• LogD (pH = 7.4): 3.5651753
• Log P: 3.5682907
• Molar Refractivity: 77.7458 cm^3
• Polarizability: 30.290548 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol
• Apperance: Yellow Solid