2-heptyl-1H-1,3-benzodiazole

• ChemBase ID: 90024
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: n1c(CCCCCCC)[nH]c2c1cccc2
• Canonical SMILES: CCCCCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H20N2/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3,(H,15,16)
• InChIKey: RJRKURJUHLRUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-heptyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-heptyl-1H-1,3-benzodiazole
• Synonyms: 2-Hept-1-yl-1H-benzimidazole; 2-heptylbenzimidazole

Database IDs

• CAS Number: 5851-49-0
• PubChem SID: 162076879
• PubChem CID: 583476

CALCULATED PROPERTIES

• Acid pKa: 12.552445
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6158762
• LogD (pH = 7.4): 4.2816124
• Log P: 4.305948
• Molar Refractivity: 67.0411 cm^3
• Polarizability: 27.547178 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%