2-cyclopropyl-1H-1,3-benzodiazole

• ChemBase ID: 71665
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c1(nc2c([nH]1)cccc2)C1CC1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)C1CC1
• InChI: InChI=1S/C10H10N2/c1-2-4-9-8(3-1)11-10(12-9)7-5-6-7/h1-4,7H,5-6H2,(H,11,12)
• InChIKey: ACQZKAMBZDAMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-cyclopropyl-1H-1,3-benzodiazole
• Synonyms: 2-cyclopropyl-1H-benzo[d]imidazole; 2-Cyclopropyl-1H-benzoimidazole; 2-Cyclopropyl-1H-benzimidazole

Database IDs

• CAS Number: 16405-79-1
• MDL Number: MFCD01859172
• PubChem SID: 162037123
• PubChem CID: 1084419

CALCULATED PROPERTIES

• Acid pKa: 12.403931
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5722898
• LogD (pH = 7.4): 2.1449542
• Log P: 2.162365
• Molar Refractivity: 46.8084 cm^3
• Polarizability: 19.41262 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Partition Coefficient: 1.971
• Hydrophobicity(logP): 2.278

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%