2-cyclobutyl-1H-1,3-benzodiazole

• ChemBase ID: 798416
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: c12[nH]c(nc1cccc2)C1CCC1
• Canonical SMILES: C1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H12N2/c1-2-7-10-9(6-1)12-11(13-10)8-4-3-5-8/h1-2,6-8H,3-5H2,(H,12,13)
• InChIKey: ANLLPTFGRAIIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-cyclobutyl-1H-1,3-benzodiazole
• Synonyms: 2-cyclobutylbenzimidazole

Database IDs

• CAS Number: 97968-80-4

CALCULATED PROPERTIES

• Acid pKa: 12.404266
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0166233
• LogD (pH = 7.4): 2.5895088
• Log P: 2.6069336
• Molar Refractivity: 51.4094 cm^3
• Polarizability: 21.259663 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%