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166392-24-1 molecular structure
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methyl 4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylate

ChemBase ID: 41125
Molecular Formular: C8H10N2O2S
Molecular Mass: 198.2422
Monoisotopic Mass: 198.04629857
SMILES and InChIs

SMILES:
c1(c(nc(nc1)SC)C)C(=O)OC
Canonical SMILES:
COC(=O)c1cnc(nc1C)SC
InChI:
InChI=1S/C8H10N2O2S/c1-5-6(7(11)12-2)4-9-8(10-5)13-3/h4H,1-3H3
InChIKey:
OHLGXWUCKHXDGT-UHFFFAOYSA-N

Cite this record

CBID:41125 http://www.chembase.cn/molecule-41125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylate
IUPAC Traditional name
methyl 4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylate
Synonyms
Methyl 4-methyl-2-(methylsulfanyl)-5-pyrimidinecarboxylate
Methyl 4-methyl-2-(methylthio)pyrimidine-5-carboxylate
CAS Number
166392-24-1
MDL Number
MFCD04125151
PubChem SID
162045888
PubChem CID
3343807

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3343807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4915633  LogD (pH = 7.4) 1.4915855 
Log P 1.4915857  Molar Refractivity 52.044 cm3
Polarizability 19.68397 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59 - 61 °C expand Show data source
59-61°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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