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31169-27-4 molecular structure
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7-bromo-4-chlorothieno[3,2-d]pyrimidine

ChemBase ID: 54930
Molecular Formular: C6H2BrClN2S
Molecular Mass: 249.51548
Monoisotopic Mass: 247.88105875
SMILES and InChIs

SMILES:
c1nc2c(c(n1)Cl)scc2Br
Canonical SMILES:
Brc1csc2c1ncnc2Cl
InChI:
InChI=1S/C6H2BrClN2S/c7-3-1-11-5-4(3)9-2-10-6(5)8/h1-2H
InChIKey:
LJFZDPZIIKOATA-UHFFFAOYSA-N

Cite this record

CBID:54930 http://www.chembase.cn/molecule-54930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-4-chlorothieno[3,2-d]pyrimidine
IUPAC Traditional name
7-bromo-4-chlorothieno[3,2-d]pyrimidine
Synonyms
7-Bromo-4-chlorothieno[3,2-d]pyrimidine
CAS Number
31169-27-4
MDL Number
MFCD08273917
PubChem SID
162059693
PubChem CID
16655266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16655266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.904585  LogD (pH = 7.4) 2.9045851 
Log P 2.9045851  Molar Refractivity 49.1793 cm3
Polarizability 19.633577 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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