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1095822-20-0 molecular structure
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ethyl 2-(4,6-dihydroxypyrimidin-5-yl)acetate

ChemBase ID: 71417
Molecular Formular: C8H10N2O4
Molecular Mass: 198.176
Monoisotopic Mass: 198.06405681
SMILES and InChIs

SMILES:
c1(c(ncnc1O)O)CC(=O)OCC
Canonical SMILES:
CCOC(=O)Cc1c(O)ncnc1O
InChI:
InChI=1S/C8H10N2O4/c1-2-14-6(11)3-5-7(12)9-4-10-8(5)13/h4H,2-3H2,1H3,(H2,9,10,12,13)
InChIKey:
CXFWVKQYNKXWNT-UHFFFAOYSA-N

Cite this record

CBID:71417 http://www.chembase.cn/molecule-71417.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(4,6-dihydroxypyrimidin-5-yl)acetate
IUPAC Traditional name
ethyl 2-(4,6-dihydroxypyrimidin-5-yl)acetate
Synonyms
Ethyl 2-(4,6-dihydroxypyrimidin-5-yl)acetate
CAS Number
1095822-20-0
MDL Number
MFCD20527459
PubChem SID
162037007
PubChem CID
57538087

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 57538087 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.312771  H Acceptors
H Donor LogD (pH = 5.5) 0.7719694 
LogD (pH = 7.4) 0.7719178  Log P 0.77197015 
Molar Refractivity 48.1364 cm3 Polarizability 18.02917 Å3
Polar Surface Area 92.54 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
Purity
>97% 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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