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53135-24-3 molecular structure
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ethyl 4-hydroxy-2-methylpyrimidine-5-carboxylate

ChemBase ID: 66570
Molecular Formular: C8H10N2O3
Molecular Mass: 182.1766
Monoisotopic Mass: 182.06914219
SMILES and InChIs

SMILES:
c1(nc(c(cn1)C(=O)OCC)O)C
Canonical SMILES:
CCOC(=O)c1cnc(nc1O)C
InChI:
InChI=1S/C8H10N2O3/c1-3-13-8(12)6-4-9-5(2)10-7(6)11/h4H,3H2,1-2H3,(H,9,10,11)
InChIKey:
KTZQDIINDVWLES-UHFFFAOYSA-N

Cite this record

CBID:66570 http://www.chembase.cn/molecule-66570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-hydroxy-2-methylpyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 4-hydroxy-2-methylpyrimidine-5-carboxylate
Synonyms
Ethyl 4-hydroxy-2-methylpyrimidine-5-carboxylate
4-HYDROXY-2-METHYL-PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER
CAS Number
53135-24-3
PubChem SID
162032307
PubChem CID
293750

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 293750 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.472094  H Acceptors
H Donor LogD (pH = 5.5) 1.9568983 
LogD (pH = 7.4) 1.956897  Log P 1.9569006 
Molar Refractivity 46.415 cm3 Polarizability 17.265291 Å3
Polar Surface Area 72.31 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
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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