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36507-30-9 molecular structure
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3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaene-11-carboxamide

ChemBase ID: 130741
Molecular Formular: C15H12N2O2
Molecular Mass: 252.26798
Monoisotopic Mass: 252.08987763
SMILES and InChIs

SMILES:
c1ccc2c(c1)C1C(O1)c1ccccc1N2C(=O)N
Canonical SMILES:
NC(=O)N1c2ccccc2C2C(c3c1cccc3)O2
InChI:
InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
InChIKey:
ZRWWEEVEIOGMMT-UHFFFAOYSA-N

Cite this record

CBID:130741 http://www.chembase.cn/molecule-130741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaene-11-carboxamide
3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide
IUPAC Traditional name
3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaene-11-carboxamide
3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide
Synonyms
10,11-Epoxycarbamazepine
Carbamazepine 10,11-oxide
GP 49-023
Carbamazepine 10,11-Epoxide
1a,10b-Dihdyro-6H-dibenzo[b,f]oxireno[d]azepine-6-carboxamide
10,11-Dihydro-10,11-epoxycarbamazepine
1a,10b-Dihydro-6H-dibenzo(b,f)oxireno[d]azepine-6-carboxamide
Carbamazepine 10,11-epoxide
卡马西平 10,11-环氧化物
CAS Number
36507-30-9
MDL Number
MFCD00467137
PubChem SID
24892674
162225019
PubChem CID
2555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.959103  H Acceptors
H Donor LogD (pH = 5.5) 1.9744484 
LogD (pH = 7.4) 1.9744484  Log P 1.9744484 
Molar Refractivity 69.9843 cm3 Polarizability 26.979874 Å3
Polar Surface Area 55.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Dimethyl Sulfoxide expand Show data source
Dimethylformamide expand Show data source
Ethanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
204-206°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - C4206 external link
Biochem/physiol Actions
First metabolite of carbamazepine
Toronto Research Chemicals - C175850 external link
A metabolite of Carbamazepine (C175840).Representative lots contained 1-2% carbamazepine by HPLC.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bellucci, G., et al.: J. Med. Chem., 30, 768 (1987)
  • • Johannessen, S., et al.: Ther. Drug. Monit., 27, 710 (1987)
  • • Bialer, M., et al.: Expert Opin. Invest. Drugs, 15, 637 (1987)
  • • Williams, J., et al.: J. Clin. Pharmacol., 46, 258 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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