1-(3-chloropropyl)-2-methyl-1H-imidazole

• ChemBase ID: 258523
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: n1(c(ncc1)C)CCCCl
• Canonical SMILES: Cc1nccn1CCCCl
• InChI: InChI=1S/C7H11ClN2/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2-3,5H2,1H3
• InChIKey: YGRRLWDZEAJWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136609-54-6
• MDL Number: MFCD09740098
• PubChem SID: 164314433
• PubChem CID: 16793280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.08691842
• LogD (pH = 7.4): 0.6809765
• Log P: 0.92596614
• Molar Refractivity: 42.5589 cm^3
• Polarizability: 16.182678 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.177

Product Information

• Purity: 95%