5-(chloromethyl)-1-(2-methylpropyl)-1H-imidazole

• ChemBase ID: 307515
• Molecular Formular: C8H13ClN2
• Molecular Mass: 172.65522
• Monoisotopic Mass: 172.07672611
• SMILES: n1(c(cnc1)CCl)CC(C)C
• Canonical SMILES: ClCc1cncn1CC(C)C
• InChI: InChI=1S/C8H13ClN2/c1-7(2)5-11-6-10-4-8(11)3-9/h4,6-7H,3,5H2,1-2H3
• InChIKey: OESDYPNANHQGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-(2-methylpropyl)-1H-imidazole
• IUPAC Traditional name: 5-(chloromethyl)-1-(2-methylpropyl)imidazole
• Synonyms: 5-(chloromethyl)-1-isobutyl-1H-imidazole

Database IDs

• CAS Number: 781599-92-6
• MDL Number: MFCD08060039

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3549353
• LogD (pH = 7.4): 1.7975421
• Log P: 1.8299983
• Molar Refractivity: 47.3981 cm^3
• Polarizability: 18.091099 Å^3
• Polar Surface Area: 17.82 Å^2