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1020719-71-4 molecular structure
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9-oxo(12,13,14,15-2H4)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide

ChemBase ID: 176068
Molecular Formular: C15H12N2O2
Molecular Mass: 252.26798
Monoisotopic Mass: 252.08987763
SMILES and InChIs

SMILES:
c12c(cccc1)N(c1c(cccc1)CC2=O)C(=O)N
Canonical SMILES:
O=C1Cc2ccccc2N(c2c1cccc2)C(=O)N
InChI:
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
InChIKey:
CTRLABGOLIVAIY-UHFFFAOYSA-N

Cite this record

CBID:176068 http://www.chembase.cn/molecule-176068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-oxo(12,13,14,15-2H4)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
IUPAC Traditional name
9-oxo(12,13,14,15-2H4)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
Synonyms
Oxetol-d4
Trileptal-d4
Oxcarbazepine-D4 (Major)
10,11-Dihdyro-10-oxo-5H-dibenz[b,f]azepine-5-carboxamide-d4
Aurene-d4
GP 47680-d4
Oxacarbazepine-d4
Oxecarb-d4
CAS Number
1020719-71-4
PubChem SID
164231978
PubChem CID
25235656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O869252 external link Add to cart
PubChem 25235656 external link
Data Source Data ID Price
TRC
O869252 external link Add to cart Please log in.
Data Source Data ID
PubChem 25235656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.921005  H Acceptors
H Donor LogD (pH = 5.5) 1.8181766 
LogD (pH = 7.4) 1.8181754  Log P 1.8181767 
Molar Refractivity 71.5579 cm3 Polarizability 27.09773 Å3
Polar Surface Area 63.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
215-222°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O869252 external link
A labelled metabolite of Eslicarbazepine acetate, (BIA 2-093), a novel central nervous system drug. A keto derivative of Carbamazepine. Used as an anticonvulsant.Only available as a mixture of deuterated material:d-1: 1%d-2: 9%d-3: 35%d-4: 55%

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dam., M., et al.: Epilepsy Res., 3, 70 (1989)
  • • Beydoun, A., et al.: Expert Opin. Pharmacother., 3, 59 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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