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164296-40-6 molecular structure
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1,3-diethyl 2-(pyrimidin-2-yl)propanedioate

ChemBase ID: 66928
Molecular Formular: C11H14N2O4
Molecular Mass: 238.23986
Monoisotopic Mass: 238.09535694
SMILES and InChIs

SMILES:
C(=O)(C(C(=O)OCC)c1ncccn1)OCC
Canonical SMILES:
CCOC(=O)C(c1ncccn1)C(=O)OCC
InChI:
InChI=1S/C11H14N2O4/c1-3-16-10(14)8(11(15)17-4-2)9-12-6-5-7-13-9/h5-8H,3-4H2,1-2H3
InChIKey:
GDSDUMCXSKBVSG-UHFFFAOYSA-N

Cite this record

CBID:66928 http://www.chembase.cn/molecule-66928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-(pyrimidin-2-yl)propanedioate
IUPAC Traditional name
1,3-diethyl 2-(pyrimidin-2-yl)propanedioate
Synonyms
2-(2-Pyrimidinyl)propanedioic acid 1,3-diethyl ester
Diethyl 2-(pyrimidin-2-yl)malonate
CAS Number
164296-40-6
MDL Number
MFCD00720665
PubChem SID
162032664
PubChem CID
2303274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2303274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.931909  H Acceptors
H Donor LogD (pH = 5.5) 0.978648 
LogD (pH = 7.4) 0.9773937  Log P 0.97866726 
Molar Refractivity 59.0179 cm3 Polarizability 23.046093 Å3
Polar Surface Area 78.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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