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

• ChemBase ID: 240501
• Molecular Formular: C7H12Cl2N2
• Molecular Mass: 195.08958
• Monoisotopic Mass: 194.03775375
• SMILES: n1cn(cc1)CC(CCl)C.Cl
• Canonical SMILES: ClCC(Cn1cncc1)C.Cl
• InChI: InChI=1S/C7H11ClN2.ClH/c1-7(4-8)5-10-3-2-9-6-10;/h2-3,6-7H,4-5H2,1H3;1H
• InChIKey: PYHZLEZOMUQDTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392157
• PubChem SID: 164296411
• PubChem CID: 71756569

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7496222
• LogD (pH = 7.4): 1.2138312
• Log P: 1.282225
• Molar Refractivity: 42.5346 cm^3
• Polarizability: 16.257738 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.307

Product Information

• Purity: 95%