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61727-33-1 molecular structure
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5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

ChemBase ID: 67694
Molecular Formular: C6H5ClN2O2S
Molecular Mass: 204.6341
Monoisotopic Mass: 203.97602609
SMILES and InChIs

SMILES:
c1(nc(c(cn1)Cl)C(=O)O)SC
Canonical SMILES:
CSc1ncc(c(n1)C(=O)O)Cl
InChI:
InChI=1S/C6H5ClN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
InChIKey:
SEPCYCDQJZTPHO-UHFFFAOYSA-N

Cite this record

CBID:67694 http://www.chembase.cn/molecule-67694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
IUPAC Traditional name
5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
Synonyms
5-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid
5-Chloro-2-(methylsulphanyl)pyrimidine-4-carboxylic acid
4-Carboxy-5-chloropyrimidin-2-yl methyl sulphide
4-Carboxy-5-chloro-2-(methylthio)pyrimidine
5-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid 98%
5-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid
5-chloro-2-methylsulfanyl-pyrimidine-4-carboxylic acid
5-氯-2-(甲硫基)嘧啶-4-羧酸
CAS Number
61727-33-1
MDL Number
MFCD00173907
PubChem SID
24884513
162033429
PubChem CID
725711

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1050136  H Acceptors
H Donor LogD (pH = 5.5) -0.36584762 
LogD (pH = 7.4) -1.4571382  Log P 2.0042164 
Molar Refractivity 47.1162 cm3 Polarizability 17.869343 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
165 °C (dec.) expand Show data source
170 - 172°C expand Show data source
204-205°C expand Show data source
Hydrophobicity(logP)
1.652 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36/37 expand Show data source
TSCA Listed
false 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C6H5ClN2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 661244 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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