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

• ChemBase ID: 80166
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: n1(c2c(cccc2)nc1)CC(C)C
• Canonical SMILES: CC(Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C11H14N2/c1-9(2)7-13-8-12-10-5-3-4-6-11(10)13/h3-6,8-9H,7H2,1-2H3
• InChIKey: VZDLNMJLPUIVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 305346-88-7
• MDL Number: MFCD00464042
• PubChem SID: 162067286
• PubChem CID: 915305

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.422635
• LogD (pH = 7.4): 2.7211483
• Log P: 2.7274833
• Molar Refractivity: 53.6094 cm^3
• Polarizability: 22.005348 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 3.038

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%