5,6-dichloro-1-(4-chlorobutyl)-1H-1,3-benzodiazole hydrate hydrochloride

• ChemBase ID: 86828
• Molecular Formular: C11H14Cl4N2O
• Molecular Mass: 332.05366
• Monoisotopic Mass: 329.9860238
• SMILES: n1cn(c2cc(c(cc12)Cl)Cl)CCCCCl.Cl.O
• Canonical SMILES: ClCCCCn1cnc2c1cc(Cl)c(c2)Cl.O.Cl
• InChI: InChI=1S/C11H11Cl3N2.ClH.H2O/c12-3-1-2-4-16-7-15-10-5-8(13)9(14)6-11(10)16;;/h5-7H,1-4H2;1H;1H2
• InChIKey: ILHXUPBZZHLGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1-(4-chlorobutyl)-1H-1,3-benzodiazole hydrate hydrochloride
• IUPAC Traditional name: 5,6-dichloro-1-(4-chlorobutyl)-1,3-benzodiazole hydrate hydrochloride
• Synonyms: 5,6-Dichloro-1-(4-chlorobutyl)-1H-benzimidazole hydrochloride hydrate

Database IDs

• MDL Number: MFCD02180846
• PubChem SID: 162073944
• PubChem CID: 44119314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6816587
• LogD (pH = 7.4): 3.928351
• Log P: 3.9330816
• Molar Refractivity: 68.3281 cm^3
• Polarizability: 27.53575 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true