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306961-02-4 molecular structure
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ethyl 2-hydroxypyrimidine-4-carboxylate

ChemBase ID: 65480
Molecular Formular: C7H8N2O3
Molecular Mass: 168.15002
Monoisotopic Mass: 168.05349213
SMILES and InChIs

SMILES:
c1(nc(ccn1)C(=O)OCC)O
Canonical SMILES:
CCOC(=O)c1ccnc(n1)O
InChI:
InChI=1S/C7H8N2O3/c1-2-12-6(10)5-3-4-8-7(11)9-5/h3-4H,2H2,1H3,(H,8,9,11)
InChIKey:
NMPUSNGXXUGWPD-UHFFFAOYSA-N

Cite this record

CBID:65480 http://www.chembase.cn/molecule-65480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-hydroxypyrimidine-4-carboxylate
IUPAC Traditional name
ethyl 2-hydroxypyrimidine-4-carboxylate
Synonyms
Ethyl 2-hydroxypyrimidine-4-carboxylate
CAS Number
306961-02-4
MDL Number
MFCD08275108
PubChem SID
162031219
PubChem CID
45082661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45082661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.869729  H Acceptors
H Donor LogD (pH = 5.5) 0.9710914 
LogD (pH = 7.4) 0.97108996  Log P 0.9710914 
Molar Refractivity 41.0511 cm3 Polarizability 15.525753 Å3
Polar Surface Area 72.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.331 expand Show data source
Refractive Index
1.567 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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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