5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-one

• ChemBase ID: 113549
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: C12c3c(C(=O)C1)cccc3CCN2
• Canonical SMILES: O=C1CC2c3c1cccc3CCN2
• InChI: InChI=1S/C11H11NO/c13-10-6-9-11-7(4-5-12-9)2-1-3-8(10)11/h1-3,9,12H,4-6H2
• InChIKey: CQWOTKCLUYJOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),8,10-trien-2-one
• IUPAC Traditional name: 5-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),8,10-trien-2-one
• Synonyms: 2a,3,4,5-Tetrahydro-2H-3-aza-acenaphthylen-1-one

Database IDs

• CAS Number: 53921-72-5
• MDL Number: MFCD00835610
• PubChem SID: 162098013
• PubChem CID: 5142111

CALCULATED PROPERTIES

• Acid pKa: 15.158367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6457728
• LogD (pH = 7.4): 0.04067841
• Log P: 1.1272395
• Molar Refractivity: 50.8289 cm^3
• Polarizability: 19.574629 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.175

Product Information

• Purity: 95+%