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610274-01-6 molecular structure
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3-chloro-5,11-dimethyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

ChemBase ID: 231158
Molecular Formular: C12H13ClN2S
Molecular Mass: 252.76302
Monoisotopic Mass: 252.04879711
SMILES and InChIs

SMILES:
c12c(sc3c1CCC(C3)C)nc(nc2Cl)C
Canonical SMILES:
CC1CCc2c(C1)sc1c2c(Cl)nc(n1)C
InChI:
InChI=1S/C12H13ClN2S/c1-6-3-4-8-9(5-6)16-12-10(8)11(13)14-7(2)15-12/h6H,3-5H2,1-2H3
InChIKey:
DNHPYCAMLHXYLU-UHFFFAOYSA-N

Cite this record

CBID:231158 http://www.chembase.cn/molecule-231158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5,11-dimethyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
IUPAC Traditional name
3-chloro-5,11-dimethyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
Synonyms
4-Chloro-2,7-dimethyl-5,6,7,8-tetrahydrobenzo[b]thieno[2,3-d]pyrimidine
4-Chloro-2,7-dimethyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine
CAS Number
610274-01-6
MDL Number
MFCD03085777
PubChem SID
164287068
PubChem CID
3860934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3860934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4766865  LogD (pH = 7.4) 4.476697 
Log P 4.476697  Molar Refractivity 68.4744 cm3
Polarizability 26.087831 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
89 - 91°C expand Show data source
91-95°C expand Show data source
Hydrophobicity(logP)
4.207 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
95% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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