2-octyl-1H-1,3-benzodiazole

• ChemBase ID: 798499
• Molecular Formular: C15H22N2
• Molecular Mass: 230.34858
• Monoisotopic Mass: 230.17829871
• SMILES: c12[nH]c(nc1cccc2)CCCCCCCC
• Canonical SMILES: CCCCCCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H22N2/c1-2-3-4-5-6-7-12-15-16-13-10-8-9-11-14(13)17-15/h8-11H,2-7,12H2,1H3,(H,16,17)
• InChIKey: IRMWQHINYNTMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-octyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-octyl-1H-1,3-benzodiazole
• Synonyms: 2-octylbenzimidazole

Database IDs

• CAS Number: 13060-24-7

CALCULATED PROPERTIES

• Acid pKa: 12.552445
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.060445
• LogD (pH = 7.4): 4.726181
• Log P: 4.7505164
• Molar Refractivity: 71.6421 cm^3
• Polarizability: 29.394167 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%