2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-3-one

• ChemBase ID: 122915
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: C1(=O)Nc2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C1Nc2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C15H13NO/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16-15/h1-8H,9-10H2,(H,16,17)
• InChIKey: JZDBKFVASLJURR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azatricyclo[10.4.0.0^4,^9]hexadeca-1(16),4,6,8,12,14-hexaen-3-one; 2-azatricyclo[10.4.0.0^4,^9]hexadeca-1(12),4(9),5,7,13,15-hexaen-3-one
• IUPAC Traditional name: 2-azatricyclo[10.4.0.0^4,^9]hexadeca-1(16),4,6,8,12,14-hexaen-3-one; 2-azatricyclo[10.4.0.0^4,^9]hexadeca-1(12),4(9),5,7,13,15-hexaen-3-one
• Synonyms: 11,12-Dihydrodibenz[b,f]azocin-6(5H)-one; 5,6,11,12-Tetrahydrodibenz[b,f]azocin-6-one; 11,12-dihydrodibenzo[b,f]azocin-6(5H)-one; 11,12-二氢二苯并[b,f]氮杂环辛-6(5H)-酮; 5,6,11,12-四氢二苯并[b,f]氮杂环辛酮

Database IDs

• CAS Number: 6047-29-6
• EC Number: 227-942-7
• MDL Number: MFCD00005081
• PubChem SID: 24849253; 162217268
• PubChem CID: 80146

CALCULATED PROPERTIES

• Acid pKa: 12.260129
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6282475
• LogD (pH = 7.4): 3.6282418
• Log P: 3.6282475
• Molar Refractivity: 69.8717 cm^3
• Polarizability: 25.75134 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-248 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 51/53
• Safety Statements: 61

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H13NO

DETAILS

Sigma Aldrich - 152722

Packaging
25 g in poly bottle