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90794-84-6 molecular structure
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4,5-diethyl 2-chloropyrimidine-4,5-dicarboxylate

ChemBase ID: 290091
Molecular Formular: C10H11ClN2O4
Molecular Mass: 258.65834
Monoisotopic Mass: 258.04073452
SMILES and InChIs

SMILES:
O=C(c1nc(Cl)ncc1C(=O)OCC)OCC
Canonical SMILES:
CCOC(=O)c1nc(Cl)ncc1C(=O)OCC
InChI:
InChI=1S/C10H11ClN2O4/c1-3-16-8(14)6-5-12-10(11)13-7(6)9(15)17-4-2/h5H,3-4H2,1-2H3
InChIKey:
VHQAZEHEYSOONS-UHFFFAOYSA-N

Cite this record

CBID:290091 http://www.chembase.cn/molecule-290091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-diethyl 2-chloropyrimidine-4,5-dicarboxylate
IUPAC Traditional name
4,5-diethyl 2-chloropyrimidine-4,5-dicarboxylate
Synonyms
Diethyl 2-chloropyrimidine-4,5-dicarboxylate
CAS Number
90794-84-6
MDL Number
MFCD16659907
PubChem SID
180675622
PubChem CID
21220647

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21220647 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8647059  LogD (pH = 7.4) 1.8647059 
Log P 1.8647059  Molar Refractivity 61.3967 cm3
Polarizability 23.272535 Å3 Polar Surface Area 78.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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