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87026-45-7 molecular structure
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4-chloro-5-methoxy-2-(methylsulfanyl)pyrimidine

ChemBase ID: 41346
Molecular Formular: C6H7ClN2OS
Molecular Mass: 190.65058
Monoisotopic Mass: 189.99676153
SMILES and InChIs

SMILES:
n1c(c(cnc1SC)OC)Cl
Canonical SMILES:
COc1cnc(nc1Cl)SC
InChI:
InChI=1S/C6H7ClN2OS/c1-10-4-3-8-6(11-2)9-5(4)7/h3H,1-2H3
InChIKey:
SWERHXRSRVRUFG-UHFFFAOYSA-N

Cite this record

CBID:41346 http://www.chembase.cn/molecule-41346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-methoxy-2-(methylsulfanyl)pyrimidine
IUPAC Traditional name
4-chloro-5-methoxy-2-(methylsulfanyl)pyrimidine
Synonyms
4-Chloro-5-methoxy-2-(methylsulfanyl)pyrimidine
CAS Number
87026-45-7
MDL Number
MFCD00223689
PubChem SID
162046109
PubChem CID
243511

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 243511 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.023251  LogD (pH = 7.4) 2.0232887 
Log P 2.0232892  Molar Refractivity 47.7565 cm3
Polarizability 17.994455 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
73 - 77 °C expand Show data source
73-77°C expand Show data source
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
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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