1-{8-azabicyclo[3.2.1]octan-3-yl}-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 297629
• Molecular Formular: C15H19N3
• Molecular Mass: 241.33146
• Monoisotopic Mass: 241.15789762
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2
• Canonical SMILES: Cc1nc2c(n1C1CC3CCC(C1)N3)cccc2
• InChI: InChI=1S/C15H19N3/c1-10-16-14-4-2-3-5-15(14)18(10)13-8-11-6-7-12(9-13)17-11/h2-5,11-13,17H,6-9H2,1H3
• InChIKey: BJGOIXDGNKKASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-azabicyclo[3.2.1]octan-3-yl}-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{8-azabicyclo[3.2.1]octan-3-yl}-2-methyl-1,3-benzodiazole
• Synonyms: 1-(8-Azabicyclo[3.2.1]oct-3-yl)-2-methylbenzimidazole; 1-(8-偶氮二环[3.2.1]辛基)-2-甲基-1H-苯并咪唑

Database IDs

• CAS Number: 1071993-26-4
• MDL Number: MFCD08064258
• PubChem SID: 180683160
• PubChem CID: 18506994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1303632
• LogD (pH = 7.4): -1.3642929
• Log P: 1.7753346
• Molar Refractivity: 71.3437 cm^3
• Polarizability: 29.336044 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%