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

• ChemBase ID: 258524
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: n1cn(cc1)CCCCl
• Canonical SMILES: ClCCCn1cncc1
• InChI: InChI=1S/C6H9ClN2/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4H2
• InChIKey: ALIORLVEFABXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09728547
• PubChem SID: 164314434
• PubChem CID: 15753675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.27006048
• LogD (pH = 7.4): 0.73423046
• Log P: 0.80290145
• Molar Refractivity: 38.1182 cm^3
• Polarizability: 14.425182 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.908

Product Information

• Purity: 95%