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60287-09-4 molecular structure
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15-hydroxy-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

ChemBase ID: 170463
Molecular Formular: C13H9NO3
Molecular Mass: 227.21546
Monoisotopic Mass: 227.05824315
SMILES and InChIs

SMILES:
C1(=O)Nc2c(Oc3c1cccc3O)cccc2
Canonical SMILES:
Oc1cccc2c1Oc1ccccc1NC2=O
InChI:
InChI=1S/C13H9NO3/c15-10-6-3-4-8-12(10)17-11-7-2-1-5-9(11)14-13(8)16/h1-7,15H,(H,14,16)
InChIKey:
UGUUPUTWIBQGDO-UHFFFAOYSA-N

Cite this record

CBID:170463 http://www.chembase.cn/molecule-170463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
15-hydroxy-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
IUPAC Traditional name
15-hydroxy-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Synonyms
4-Hydroxydibenz[b,f][1,4]oxazepin-11(10H)-one
CAS Number
60287-09-4
PubChem SID
164226373
PubChem CID
12286492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H941160 external link Add to cart
PubChem 12286492 external link
Data Source Data ID Price
TRC
H941160 external link Add to cart Please log in.
Data Source Data ID
PubChem 12286492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8034344  H Acceptors
H Donor LogD (pH = 5.5) 2.2864697 
LogD (pH = 7.4) 2.1451955  Log P 2.2886066 
Molar Refractivity 63.7552 cm3 Polarizability 23.55159 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H941160 external link
A metabolite of Dibenzoxazepine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • French, M.C. et al.: Xenobiotica, 13, 345 (1983)
  • • Harrison, J.M. et al.: Experientia, 34, 698 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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