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33097-11-9 molecular structure
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4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

ChemBase ID: 167091
Molecular Formular: C6H4Cl2N2OS
Molecular Mass: 223.07976
Monoisotopic Mass: 221.94213912
SMILES and InChIs

SMILES:
c1(nc(nc(c1C=O)Cl)SC)Cl
Canonical SMILES:
CSc1nc(Cl)c(c(n1)Cl)C=O
InChI:
InChI=1S/C6H4Cl2N2OS/c1-12-6-9-4(7)3(2-11)5(8)10-6/h2H,1H3
InChIKey:
MRHGOAKYYORQGQ-UHFFFAOYSA-N

Cite this record

CBID:167091 http://www.chembase.cn/molecule-167091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
IUPAC Traditional name
4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
Synonyms
2-(Methylthio)-4,6-dichloropyrimidine-5-carboxaldehyde
4,6-Dichloro-2-(methylthio)-5-pyrimidinecarboxaldehyde
4,6-Dichloro-2-methylsulfanylpyrimidine-5-carboxaldehyde
4,6-Dichloro-2-(methylthio)-5-formylpyrimidine
4,6-Dichloro-2-(methylthio)pyrimidine-5-carbaldehyde
4,6-DICHLORO-2-METHYLSULFANYL-PYRIMIDINE-5-CARBALDEHYDE
CAS Number
33097-11-9
PubChem SID
162261224
PubChem CID
4614004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4614004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7176847  LogD (pH = 7.4) 2.7176847 
Log P 2.7176847  Molar Refractivity 53.7434 cm3
Polarizability 19.417217 Å3 Polar Surface Area 42.85 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
Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
82-84°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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