1-(5-chloropentyl)-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 84662
• Molecular Formular: C12H16Cl2N2
• Molecular Mass: 259.17484
• Monoisotopic Mass: 258.06905388
• SMILES: n1cn(c2ccccc12)CCCCCCl.Cl
• Canonical SMILES: ClCCCCCn1cnc2c1cccc2.Cl
• InChI: InChI=1S/C12H15ClN2.ClH/c13-8-4-1-5-9-15-10-14-11-6-2-3-7-12(11)15;/h2-3,6-7,10H,1,4-5,8-9H2;1H
• InChIKey: YPFOCLHWFRLGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropentyl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 1-(5-chloropentyl)-1,3-benzodiazole hydrochloride
• Synonyms: 1-(5-chloropentyl)-1H-benzimidazole hydrochloride; 1-(5-chloropentyl)-1H-1,3-benzodiazole hydrochloride

Database IDs

• MDL Number: MFCD02180628
• PubChem SID: 162071778
• PubChem CID: 2782355

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8638716
• LogD (pH = 7.4): 3.1631982
• Log P: 3.169561
• Molar Refractivity: 63.3195 cm^3
• Polarizability: 25.59643 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.41

Product Information

• Purity: 95%