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4673-38-5 molecular structure
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1-methyl-4-{6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-ylidene}piperidine

ChemBase ID: 165838
Molecular Formular: C19H19NS
Molecular Mass: 293.42586
Monoisotopic Mass: 293.12382061
SMILES and InChIs

SMILES:
c12c(C(=C3CCN(CC3)C)c3c(C=C1)scc3)cccc2
Canonical SMILES:
CN1CCC(=C2c3ccsc3C=Cc3c2cccc3)CC1
InChI:
InChI=1S/C19H19NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-7,10,13H,8-9,11-12H2,1H3
InChIKey:
HRIKDQASFPAXJS-UHFFFAOYSA-N

Cite this record

CBID:165838 http://www.chembase.cn/molecule-165838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-{6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-ylidene}piperidine
IUPAC Traditional name
1-methyl-4-{6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-ylidene}piperidine
Synonyms
4-(4H-Benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine
10-Deoxo-9,10-dehydro Ketotifen
CAS Number
4673-38-5
PubChem SID
162259971
PubChem CID
67928004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D231580 external link Add to cart
PubChem 67928004 external link
Data Source Data ID Price
TRC
D231580 external link Add to cart Please log in.
Data Source Data ID
PubChem 67928004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9146332  LogD (pH = 7.4) 3.666531 
Log P 4.295723  Molar Refractivity 102.0641 cm3
Polarizability 34.998104 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D231580 external link
Ketotifen (K315100) impurity, as new, potent 5-HT2A receptor.

REFERENCES

REFERENCES

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  • • Mokrosz, M.J., et al.: Archiv. Pharmazie, 328, 659 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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