9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

• ChemBase ID: 166860
• Molecular Formular: C14H10O2
• Molecular Mass: 210.228
• Monoisotopic Mass: 210.06807956
• SMILES: O1Cc2c(C(=O)c3c1cccc3)cccc2
• Canonical SMILES: O=C1c2ccccc2OCc2c1cccc2
• InChI: InChI=1S/C14H10O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
• InChIKey: YUSHFLBKQQILNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one; 9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one
• IUPAC Traditional name: 9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one; 9-oxatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one
• Synonyms: 6,11-Dihydrodibenz[b,e]oxepin-11-one; Dibenz[b,e]oxepin-11(6H)-one; Dibenzo[b,e]oxepin-11(6H)-one

Database IDs

• CAS Number: 4504-87-4
• MDL Number: MFCD00963963
• PubChem SID: 162260993
• PubChem CID: 78259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.026155
• LogD (pH = 7.4): 3.026155
• Log P: 3.026155
• Molar Refractivity: 61.6513 cm^3
• Polarizability: 23.768833 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid
• Melting Point: 68-70°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - D416925

Doxepin intermediate. A photodecomposition product of Doxepin.

REFERENCES

• Yoshioka, T., et al.: J. Med. Chem., et al.: 21, 633 (1978)
• Tammilehto, S., et al.: J. Chromatography, 246, 308 (1978)