1-butyl-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 798307
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: Cl.c12n(cnc1cccc2)CCCC
• Canonical SMILES: CCCCn1cnc2c1cccc2.Cl
• InChI: InChI=1S/C11H14N2.ClH/c1-2-3-8-13-9-12-10-6-4-5-7-11(10)13;/h4-7,9H,2-3,8H2,1H3;1H
• InChIKey: RYRHKHOZMNMZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 1-butyl-1,3-benzodiazole hydrochloride
• Synonyms: 1-butyl-1h-benzimidazole hydrochloride

Database IDs

• CAS Number: 5465-30-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5013893
• LogD (pH = 7.4): 2.8007164
• Log P: 2.807079
• Molar Refractivity: 53.7388 cm^3
• Polarizability: 22.00536 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%