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154934-97-1 molecular structure
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ethyl 2-oxo-4-(trifluoromethyl)-1,2-dihydropyrimidine-5-carboxylate

ChemBase ID: 7790
Molecular Formular: C8H7F3N2O3
Molecular Mass: 236.1479896
Monoisotopic Mass: 236.04087675
SMILES and InChIs

SMILES:
n1c(=O)[nH]cc(c1C(F)(F)F)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c[nH]c(=O)nc1C(F)(F)F
InChI:
InChI=1S/C8H7F3N2O3/c1-2-16-6(14)4-3-12-7(15)13-5(4)8(9,10)11/h3H,2H2,1H3,(H,12,13,15)
InChIKey:
NDYMZBLTCALOTK-UHFFFAOYSA-N

Cite this record

CBID:7790 http://www.chembase.cn/molecule-7790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-oxo-4-(trifluoromethyl)-1,2-dihydropyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 2-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
Synonyms
5-Ethoxycarbonyl-4-(trifluoromethyl)-pyrimidin-2-(1H)-one
CAS Number
154934-97-1
MDL Number
MFCD00052077
PubChem SID
160971097
PubChem CID
2737148

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2737148 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0971904  H Acceptors
H Donor LogD (pH = 5.5) 1.0556828 
LogD (pH = 7.4) 0.67652464  Log P 1.0652758 
Molar Refractivity 46.1575 cm3 Polarizability 16.98938 Å3
Polar Surface Area 67.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
176-178°C expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
tech expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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