1-(3-chloro-2-methylpropyl)-2-methyl-1H-imidazole hydrochloride

• ChemBase ID: 240585
• Molecular Formular: C8H14Cl2N2
• Molecular Mass: 209.11616
• Monoisotopic Mass: 208.05340382
• SMILES: n1(c(ncc1)C)CC(CCl)C.Cl
• Canonical SMILES: CC(CCl)Cn1ccnc1C.Cl
• InChI: InChI=1S/C8H13ClN2.ClH/c1-7(5-9)6-11-4-3-10-8(11)2;/h3-4,7H,5-6H2,1-2H3;1H
• InChIKey: HYKYGCQLKKUDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-methylpropyl)-2-methyl-1H-imidazole hydrochloride
• IUPAC Traditional name: 1-(3-chloro-2-methylpropyl)-2-methylimidazole hydrochloride
• Synonyms: 1-(3-chloro-2-methylpropyl)-2-methyl-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD22392173
• PubChem SID: 164296495
• PubChem CID: 71756585

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3926578
• LogD (pH = 7.4): 1.1610786
• Log P: 1.4052898
• Molar Refractivity: 46.9753 cm^3
• Polarizability: 18.017155 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.576

Product Information

• Purity: 95%