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89978-58-5 molecular structure
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ethyl 5-bromo-4,6-dihydroxypyridine-3-carboxylate

ChemBase ID: 45130
Molecular Formular: C8H8BrNO4
Molecular Mass: 262.05742
Monoisotopic Mass: 260.96366974
SMILES and InChIs

SMILES:
c1(c(c(c(nc1)O)Br)O)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc(c(c1O)Br)O
InChI:
InChI=1S/C8H8BrNO4/c1-2-14-8(13)4-3-10-7(12)5(9)6(4)11/h3H,2H2,1H3,(H2,10,11,12)
InChIKey:
HRARPHZHORYBEK-UHFFFAOYSA-N

Cite this record

CBID:45130 http://www.chembase.cn/molecule-45130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-bromo-4,6-dihydroxypyridine-3-carboxylate
IUPAC Traditional name
ethyl 5-bromo-4,6-dihydroxypyridine-3-carboxylate
Synonyms
Ethyl 5-bromo-4,6-dihydroxynicotinate
CAS Number
89978-58-5
MDL Number
MFCD01411758
PubChem SID
162049893
PubChem CID
54702726

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54702726 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.7832985  H Acceptors
H Donor LogD (pH = 5.5) 2.5217166 
LogD (pH = 7.4) 2.5046973  Log P 2.5219378 
Molar Refractivity 52.5731 cm3 Polarizability 20.064714 Å3
Polar Surface Area 79.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
267 - 269 °C expand Show data source
267-269°C 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
>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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