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1020719-39-4 molecular structure
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9-hydroxy(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: 167629
Molecular Formular: C15H14N2O2
Molecular Mass: 254.28386
Monoisotopic Mass: 254.1055277
SMILES and InChIs

SMILES:
c12c(cccc1)N(c1c(cccc1)CC2O)C(=O)N
Canonical SMILES:
OC1Cc2ccccc2N(c2c1cccc2)C(=O)N
InChI:
InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)
InChIKey:
BMPDWHIDQYTSHX-UHFFFAOYSA-N

Cite this record

CBID:167629 http://www.chembase.cn/molecule-167629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-hydroxy(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-hydroxy(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
10,11-Dihydro-10-hydroxy-5H-dibenz[b,f]azepine-5-carboxamide-D4
10-Hydroxy-10,11-dihydrocarbamezepine-D4
BIA 2-005-D4
GP 47779-D4
Licarbazepine-D4
10,11-Dihydro-10-hydroxy Carbamazepine-D4 (Major)SEE D449138
CAS Number
1020719-39-4
PubChem SID
162261762
PubChem CID
45039026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D449137 external link Add to cart
PubChem 45039026 external link
Data Source Data ID Price
TRC
D449137 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.100105  H Acceptors
H Donor LogD (pH = 5.5) 1.731741 
LogD (pH = 7.4) 1.7317408  Log P 1.731741 
Molar Refractivity 72.2869 cm3 Polarizability 27.58168 Å3
Polar Surface Area 66.56 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
Dichlormethane expand Show data source
Dimethyl Sullfoxide expand Show data source
Ethanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
186-189°C expand Show data source
Storage Condition
Refrigerator 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 - D449137 external link
A deuterated metabolite of Oxcarbazepine.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
  • • Burkhart, C., et al.: Clin. Exp. Allergy, 32, 1635 (2002)
  • • Pearce, R., et al.: Drug Metab. Dispos., 30, 1170 (2002)
  • • Naisbitt, D., et al.: Mol. Pharmacol., 63, 732 (2002)
  • • Farrell, J., et al.: Br. J. Clin. Pharmacol., 57, 690 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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