2-propyl-1H-1,3-benzodiazole

• ChemBase ID: 60171
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c1(nc2c([nH]1)cccc2)CCC
• Canonical SMILES: CCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H12N2/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h3-4,6-7H,2,5H2,1H3,(H,11,12)
• InChIKey: FBLJZPQLNMVEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-propyl-1H-1,3-benzodiazole
• Synonyms: 2-Propyl-1H-benzimidazole; 2-Propylbenzimidazole

Database IDs

• CAS Number: 5465-29-2
• MDL Number: MFCD00087477
• PubChem SID: 162025912
• PubChem CID: 21624

CALCULATED PROPERTIES

• Acid pKa: 12.554484
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8361511
• LogD (pH = 7.4): 2.5032208
• Log P: 2.5276732
• Molar Refractivity: 48.6371 cm^3
• Polarizability: 20.159327 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%