7-hydroxy-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 170465
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: C1(=O)Nc2c(Oc3c1cccc3)cccc2O
• Canonical SMILES: O=C1Nc2c(Oc3c1cccc3)cccc2O
• InChI: InChI=1S/C13H9NO3/c15-9-5-3-7-11-12(9)14-13(16)8-4-1-2-6-10(8)17-11/h1-7,15H,(H,14,16)
• InChIKey: BSJGQDLAWVOTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 7-hydroxy-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 9-Hydroxydibenz[b,f][1,4]oxazepin-11(10H)-one

Database IDs

• CAS Number: 60287-13-0
• PubChem SID: 164226375
• PubChem CID: 12286496

CALCULATED PROPERTIES

• Acid pKa: 8.230942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2878182
• LogD (pH = 7.4): 2.230176
• Log P: 2.2886066
• Molar Refractivity: 63.7552 cm^3
• Polarizability: 23.551258 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H941170

A metabolite of Dibenzoxazepine.

REFERENCES

• French, M.C. et al.: Xenobiotica, 13, 345 (1983)