2-(2-methylpropyl)-1H-1,3-benzodiazole

• ChemBase ID: 113340
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: n1c([nH]c2c1cccc2)CC(C)C
• Canonical SMILES: CC(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C11H14N2/c1-8(2)7-11-12-9-5-3-4-6-10(9)13-11/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: ICSHJXKBLINVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-methylpropyl)-1H-1,3-benzodiazole
• Synonyms: 2-Isobutyl-1H-benzoimidazole; 2-isobutyl-1H-benzimidazole

Database IDs

• CAS Number: 5851-45-6
• MDL Number: MFCD00457390
• PubChem SID: 162097839
• PubChem CID: 583438

CALCULATED PROPERTIES

• Acid pKa: 12.53107
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.139526
• LogD (pH = 7.4): 2.7915275
• Log P: 2.8146923
• Molar Refractivity: 53.1857 cm^3
• Polarizability: 22.006231 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Partition Coefficient: 2.895
• Hydrophobicity(logP): 3.291

Product Information

• Purity: 95%; 95+%