8-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase ID: 282072
• Molecular Formular: C14H13N
• Molecular Mass: 195.25972
• Monoisotopic Mass: 195.10479942
• SMILES: c12c3c(CCNc1cccc2)cccc3
• Canonical SMILES: c1ccc2c(c1)CCNc1c2cccc1
• InChI: InChI=1S/C14H13N/c1-2-6-12-11(5-1)9-10-15-14-8-4-3-7-13(12)14/h1-8,15H,9-10H2
• InChIKey: DPTWHLYOYXIHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-azatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC Traditional name: 8-azatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• Synonyms: 8-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaene

Database IDs

• MDL Number: MFCD16990727
• PubChem SID: 180667603
• PubChem CID: 13497478

CALCULATED PROPERTIES

• Polarizability: 25.447313 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1003003
• LogD (pH = 7.4): 3.1327085
• Log P: 3.1331377
• Molar Refractivity: 64.6976 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.664

Product Information

• Purity: 95%