tert-butyl 11-azatricyclo[6.2.1.0?,?]undeca-2,4,6,9-tetraene-11-carboxylate

• ChemBase ID: 113081
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: N1(C(=O)OC(C)(C)C)C2c3c(C1C=C2)cccc3
• Canonical SMILES: O=C(N1C2C=CC1c1c2cccc1)OC(C)(C)C
• InChI: InChI=1S/C15H17NO2/c1-15(2,3)18-14(17)16-12-8-9-13(16)11-7-5-4-6-10(11)12/h4-9,12-13H,1-3H3
• InChIKey: KTZZRAGNIAZODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 11-azatricyclo[6.2.1.0?,?]undeca-2,4,6,9-tetraene-11-carboxylate
• IUPAC Traditional name: tert-butyl 11-azatricyclo[6.2.1.0?,?]undeca-2,4,6,9-tetraene-11-carboxylate
• Synonyms: tert-butyl 11-azatricyclo[6.2.1.0^{2,7}]undeca- 2,4,6,9-tetraene-11-carboxylate

Database IDs

• CAS Number: 5176-28-3
• PubChem SID: 162098019
• PubChem CID: 12589047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.04124
• LogD (pH = 7.4): 3.04124
• Log P: 3.04124
• Molar Refractivity: 70.5457 cm^3
• Polarizability: 27.092474 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%