11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene

• ChemBase ID: 275906
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: N1C2c3c(C1CC2)cccc3
• Canonical SMILES: C1CC2NC1c1c2cccc1
• InChI: InChI=1S/C10H11N/c1-2-4-8-7(3-1)9-5-6-10(8)11-9/h1-4,9-11H,5-6H2
• InChIKey: SYZUAZULBPRFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-azatricyclo[6.2.1.0^2,^7]undeca-2,4,6-triene
• IUPAC Traditional name: 11-azatricyclo[6.2.1.0^2,^7]undeca-2,4,6-triene
• Synonyms: 11-azatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-triene

Database IDs

• MDL Number: MFCD09865911
• PubChem SID: 164331816
• PubChem CID: 138430

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3081064
• LogD (pH = 7.4): 0.0020029664
• Log P: 1.8081535
• Molar Refractivity: 44.742 cm^3
• Polarizability: 17.793236 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.35

Product Information

• Purity: 95%