Home > Compound List > Compound details
113952-20-8 molecular structure
click picture or here to close

9-bromo-10-oxo-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide

ChemBase ID: 162881
Molecular Formular: C15H11BrN2O2
Molecular Mass: 331.16404
Monoisotopic Mass: 330.0003896
SMILES and InChIs

SMILES:
c12c(cccc1)N(c1c(cccc1)C(=O)C2Br)C(=O)N
Canonical SMILES:
BrC1C(=O)c2ccccc2N(c2c1cccc2)C(=O)N
InChI:
InChI=1S/C15H11BrN2O2/c16-13-9-5-1-3-7-11(9)18(15(17)20)12-8-4-2-6-10(12)14(13)19/h1-8,13H,(H2,17,20)
InChIKey:
PMENNHUFHRUBMF-UHFFFAOYSA-N

Cite this record

CBID:162881 http://www.chembase.cn/molecule-162881.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-bromo-10-oxo-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
IUPAC Traditional name
9-bromo-10-oxo-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
Synonyms
(+/-)-10-Bromo-10,11-dihydro-11-oxo-5H-dibenz[b,f]azepine-5-carboxamide
10-Bromo Oxcarbazepine
CAS Number
113952-20-8
PubChem SID
162257016
PubChem CID
13901527

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B684275 external link Add to cart
PubChem 13901527 external link
Data Source Data ID Price
TRC
B684275 external link Add to cart Please log in.
Data Source Data ID
PubChem 13901527 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.0671425  H Acceptors
H Donor LogD (pH = 5.5) 2.6431053 
LogD (pH = 7.4) 2.643096  Log P 2.6431053 
Molar Refractivity 78.9306 cm3 Polarizability 29.789383 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
Acetone expand Show data source
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B684275 external link
Intermediate in the preparation of Carbamazepine metabolites.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Heckendorn, R., et al.: Helv. Chim. Acta, 70, 1955 (1987)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle