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161696-76-0 molecular structure
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5-methyl-8-(piperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaene

ChemBase ID: 165766
Molecular Formular: C16H18N4S
Molecular Mass: 298.40592
Monoisotopic Mass: 298.1252176
SMILES and InChIs

SMILES:
c12c(Nc3c(C(=N1)N1CCNCC1)cc(s3)C)cccc2
Canonical SMILES:
Cc1sc2c(c1)C(=Nc1c(N2)cccc1)N1CCNCC1
InChI:
InChI=1S/C16H18N4S/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11/h2-5,10,17,19H,6-9H2,1H3
InChIKey:
FHPIXVHJEIZKJW-UHFFFAOYSA-N

Cite this record

CBID:165766 http://www.chembase.cn/molecule-165766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-8-(piperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaene
IUPAC Traditional name
5-methyl-8-(piperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaene
Synonyms
2-methyl-4-(1-piperazinyl)-10H-Thieno[2,3-b][1,5]benzodiazepine
4'-Desmethylolanzapine
Desmethylolanzapine
LY 170055
N-Demethylolanzapine
N-Demethyl Olanzapine
CAS Number
161696-76-0
PubChem SID
162259899
PubChem CID
9948206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D230970 external link Add to cart
PubChem 9948206 external link
Data Source Data ID Price
TRC
D230970 external link Add to cart Please log in.
Data Source Data ID
PubChem 9948206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.174482  H Acceptors
H Donor LogD (pH = 5.5) 0.01045767 
LogD (pH = 7.4) 1.5699168  Log P 3.0054471 
Molar Refractivity 88.579 cm3 Polarizability 32.575325 Å3
Polar Surface Area 39.66 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
Methanol, expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
178-180°C (dec.) expand Show data source
Storage Condition
-20°C Freezer 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 - D230970 external link
A metabolite of Olanzapine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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