1-{8-azabicyclo[3.2.1]octan-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 297630
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: c1ccc2c(c1)ncn2C1CC2CCC(C1)N2
• Canonical SMILES: c1ccc2c(c1)n(cn2)C1CC2CCC(C1)N2
• InChI: InChI=1S/C14H17N3/c1-2-4-14-13(3-1)15-9-17(14)12-7-10-5-6-11(8-12)16-10/h1-4,9-12,16H,5-8H2
• InChIKey: OGOZBBGHZSRLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-azabicyclo[3.2.1]octan-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{8-azabicyclo[3.2.1]octan-3-yl}-1,3-benzodiazole
• Synonyms: 1-(8-Azabicyclo[3.2.1]oct-3-yl)benzimidazole; 1-(8-偶氮二环[3.2.1]辛基)-1H-苯并咪唑

Database IDs

• CAS Number: 1009075-42-6
• MDL Number: MFCD08064259
• PubChem SID: 180683161
• PubChem CID: 18507064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8812069
• LogD (pH = 7.4): -1.4708916
• Log P: 1.6522698
• Molar Refractivity: 66.903 cm^3
• Polarizability: 27.572489 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%