2-butyl-1H-1,3-benzodiazole

• ChemBase ID: 71666
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: n1c([nH]c2c1cccc2)CCCC
• Canonical SMILES: CCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H14N2/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3,(H,12,13)
• InChIKey: HITWHALOZBMLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-butyl-1H-1,3-benzodiazole
• Synonyms: 2-Butyl-1H-benzimidazole; 2-Butyl-1H-benzoimidazole

Database IDs

• CAS Number: 5851-44-5
• MDL Number: MFCD00714456
• PubChem SID: 162037124
• PubChem CID: 22122

CALCULATED PROPERTIES

• Acid pKa: 12.552518
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2821178
• LogD (pH = 7.4): 2.9479022
• Log P: 2.9722419
• Molar Refractivity: 53.2381 cm^3
• Polarizability: 22.006268 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.421

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%