1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

• ChemBase ID: 180017
• Molecular Formular: C11H11N
• Molecular Mass: 157.21174
• Monoisotopic Mass: 157.08914936
• SMILES: c1ccc2c3c1CCCn3cc2
• Canonical SMILES: c1cc2CCCn3c2c(c1)cc3
• InChI: InChI=1S/C11H11N/c1-3-9-5-2-7-12-8-6-10(4-1)11(9)12/h1,3-4,6,8H,2,5,7H2
• InChIKey: QCCKSFHMARIKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraene
• IUPAC Traditional name: 1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraene
• Synonyms: Lilolidine; 5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinoline

Database IDs

• CAS Number: 5840-01-7
• MDL Number: MFCD09841910
• PubChem SID: 164235927
• PubChem CID: 15645629

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.780141
• LogD (pH = 7.4): 2.780141
• Log P: 2.780141
• Molar Refractivity: 49.9518 cm^3
• Polarizability: 20.275024 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%