11-azatricyclo[7.4.1.05,14]tetradeca-1,3,5(14)-triene hydrobromide

• ChemBase ID: 246818
• Molecular Formular: C13H18BrN
• Molecular Mass: 268.19272
• Monoisotopic Mass: 267.06226158
• SMILES: c12c3CCCC2CNCCc1ccc3.Br
• Canonical SMILES: N1CCc2c3C(C1)CCCc3ccc2.Br
• InChI: InChI=1S/C13H17N.BrH/c1-3-10-4-2-6-12-9-14-8-7-11(5-1)13(10)12;/h1,3,5,12,14H,2,4,6-9H2;1H
• InChIKey: XIOJVQDHBWNOPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-azatricyclo[7.4.1.0^5,^1^4]tetradeca-1,3,5(14)-triene hydrobromide
• IUPAC Traditional name: 11-azatricyclo[7.4.1.0^5,^1^4]tetradeca-1,3,5(14)-triene hydrobromide
• Synonyms: 11-azatricyclo[7.4.1.0^{5,14}]tetradeca-1(14),2,4-triene hydrobromide

Database IDs

• PubChem SID: 164302728
• PubChem CID: 71758077

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5090079
• LogD (pH = 7.4): 0.025045732
• Log P: 2.7193813
• Molar Refractivity: 59.6822 cm^3
• Polarizability: 23.095875 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.947

Product Information

• Purity: 95%