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92483-74-4 molecular structure
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5-methoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

ChemBase ID: 172974
Molecular Formular: C15H13NO
Molecular Mass: 223.26982
Monoisotopic Mass: 223.09971404
SMILES and InChIs

SMILES:
C1=Cc2c(Nc3c1ccc(c3)OC)cccc2
Canonical SMILES:
COc1ccc2c(c1)Nc1ccccc1C=C2
InChI:
InChI=1S/C15H13NO/c1-17-13-9-8-12-7-6-11-4-2-3-5-14(11)16-15(12)10-13/h2-10,16H,1H3
InChIKey:
IGUWZDGUWHFXFL-UHFFFAOYSA-N

Cite this record

CBID:172974 http://www.chembase.cn/molecule-172974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
IUPAC Traditional name
5-methoxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
Synonyms
3-Methoxy-5H-dibenz[b,f]azepine
3-Methoxy Iminostilbene
CAS Number
92483-74-4
PubChem SID
164228884
PubChem CID
11401815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M262655 external link Add to cart
PubChem 11401815 external link
Data Source Data ID Price
TRC
M262655 external link Add to cart Please log in.
Data Source Data ID
PubChem 11401815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.991991  H Acceptors
H Donor LogD (pH = 5.5) 3.6220946 
LogD (pH = 7.4) 3.6220956  Log P 3.6220956 
Molar Refractivity 70.4042 cm3 Polarizability 26.47431 Å3
Polar Surface Area 21.26 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
Apperance
Orange Solid 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 - M262655 external link
Intermediate in the production of Carbamazepine metabolites

REFERENCES

REFERENCES

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  • • Lucini, V., et al.: J. Med. Chem., 47, 4202 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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