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313339-35-4 molecular structure
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4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylic acid

ChemBase ID: 136214
Molecular Formular: C6H4Cl2N2O2S
Molecular Mass: 239.07916
Monoisotopic Mass: 237.93705374
SMILES and InChIs

SMILES:
CSc1nc(c(c(n1)Cl)C(=O)O)Cl
Canonical SMILES:
CSc1nc(Cl)c(c(n1)Cl)C(=O)O
InChI:
InChI=1S/C6H4Cl2N2O2S/c1-13-6-9-3(7)2(5(11)12)4(8)10-6/h1H3,(H,11,12)
InChIKey:
LUCAXEBLTQAMHS-UHFFFAOYSA-N

Cite this record

CBID:136214 http://www.chembase.cn/molecule-136214.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-carboxylic acid
IUPAC Traditional name
4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
Synonyms
4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid
4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid
4,6-二氯-2-甲巯基嘧啶-5-羧酸
4,6-二氯-2-(甲巯基)嘧啶-5-甲酸
CAS Number
313339-35-4
MDL Number
MFCD06208699
PubChem SID
162230485
PubChem CID
22053577

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22053577 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6123533  H Acceptors
H Donor LogD (pH = 5.5) 0.7793188 
LogD (pH = 7.4) -0.67592597  Log P 2.6627653 
Molar Refractivity 54.4156 cm3 Polarizability 19.960638 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159-163 °C (D) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H4Cl2N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 718769 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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