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13745-86-3 molecular structure
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10-chloro-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

ChemBase ID: 164183
Molecular Formular: C13H8ClNS
Molecular Mass: 245.72732
Monoisotopic Mass: 245.00659794
SMILES and InChIs

SMILES:
c12c(Sc3c(C(=N1)Cl)cccc3)cccc2
Canonical SMILES:
ClC1=Nc2ccccc2Sc2c1cccc2
InChI:
InChI=1S/C13H8ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H
InChIKey:
ZFOZNNFYECYUQB-UHFFFAOYSA-N

Cite this record

CBID:164183 http://www.chembase.cn/molecule-164183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-chloro-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
IUPAC Traditional name
10-chloro-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
Synonyms
11-Chloro-dibenzo[b,f][1,4]thiazepineDiscontinued (unstable)
CAS Number
13745-86-3
PubChem SID
162258318
PubChem CID
10586481

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365238 external link Add to cart
PubChem 10586481 external link
Data Source Data ID Price
TRC
C365238 external link Add to cart Please log in.
Data Source Data ID
PubChem 10586481 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5414205  LogD (pH = 7.4) 4.5414205 
Log P 4.5414205  Molar Refractivity 72.5444 cm3
Polarizability 26.605022 Å3 Polar Surface Area 12.36 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
Apperance
Pale-Yellow 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 - C365238 external link
A metabolite of Quetiapine.

REFERENCES

REFERENCES

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  • • Lindsay, D., et al.: Clin. Pharmacokinet., 40, 509 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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