2-(butan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 259996
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: n1c([nH]c2c1cccc2)C(CC)C
• Canonical SMILES: CCC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C11H14N2/c1-3-8(2)11-12-9-6-4-5-7-10(9)13-11/h4-8H,3H2,1-2H3,(H,12,13)
• InChIKey: USXMXTFULSFXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(sec-butyl)-1H-1,3-benzodiazole
• Synonyms: 2-(butan-2-yl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD01896498
• PubChem SID: 164315906
• PubChem CID: 4044508

CALCULATED PROPERTIES

• Acid pKa: 12.431886
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4613736
• LogD (pH = 7.4): 3.0520747
• Log P: 3.0706596
• Molar Refractivity: 53.2116 cm^3
• Polarizability: 22.00601 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.291

Product Information

• Purity: 95%