1-(5-chloropentyl)-2-methyl-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 270214
• Molecular Formular: C13H18Cl2N2
• Molecular Mass: 273.20142
• Monoisotopic Mass: 272.08470395
• SMILES: n1c(n(c2c1cccc2)CCCCCCl)C.Cl
• Canonical SMILES: ClCCCCCn1c(C)nc2c1cccc2.Cl
• InChI: InChI=1S/C13H17ClN2.ClH/c1-11-15-12-7-3-4-8-13(12)16(11)10-6-2-5-9-14;/h3-4,7-8H,2,5-6,9-10H2,1H3;1H
• InChIKey: KTHZLJATDBWKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropentyl)-2-methyl-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 1-(5-chloropentyl)-2-methyl-1,3-benzodiazole hydrochloride
• Synonyms: 1-(5-chloropentyl)-2-methyl-1H-1,3-benzodiazole hydrochloride

Database IDs

• MDL Number: MFCD17167234
• PubChem SID: 164326124
• PubChem CID: 50988184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6088722
• LogD (pH = 7.4): 3.2687957
• Log P: 3.2926257
• Molar Refractivity: 67.7602 cm^3
• Polarizability: 27.360132 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.679

Product Information

• Purity: 95%