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22725-38-8 molecular structure
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5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

ChemBase ID: 172934
Molecular Formular: C16H12O2
Molecular Mass: 236.26528
Monoisotopic Mass: 236.08372962
SMILES and InChIs

SMILES:
c1(=O)c2c(ccc3c1cccc3)ccc(c2)OC
Canonical SMILES:
COc1ccc2c(c1)c(=O)c1ccccc1cc2
InChI:
InChI=1S/C16H12O2/c1-18-13-9-8-12-7-6-11-4-2-3-5-14(11)16(17)15(12)10-13/h2-10H,1H3
InChIKey:
JHOJBXHWZYUDRK-UHFFFAOYSA-N

Cite this record

CBID:172934 http://www.chembase.cn/molecule-172934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
IUPAC Traditional name
5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
Synonyms
3-Methoxy-5H-dibenzo[a,d]cyclohepten-5-one
3-Methoxy 5-Dibenzosuberenone
CAS Number
22725-38-8
PubChem SID
164228844
PubChem CID
15628541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M262430 external link Add to cart
PubChem 15628541 external link
Data Source Data ID Price
TRC
M262430 external link Add to cart Please log in.
Data Source Data ID
PubChem 15628541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.641523  LogD (pH = 7.4) 3.641523 
Log P 3.641523  Molar Refractivity 72.4935 cm3
Polarizability 27.37787 Å3 Polar Surface Area 26.3 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
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M262430 external link
An intermediate in the preparation of pharmaceutically active Cyproheptadines.

REFERENCES

REFERENCES

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  • • Thompson, W., et al.: J. Med. Chem., 33, 789 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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