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381247-99-0 molecular structure
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methyl 5-bromo-6-hydroxypyridine-3-carboxylate

ChemBase ID: 54212
Molecular Formular: C7H6BrNO3
Molecular Mass: 232.03144
Monoisotopic Mass: 230.95310506
SMILES and InChIs

SMILES:
c1(c(ncc(c1)C(=O)OC)O)Br
Canonical SMILES:
COC(=O)c1cnc(c(c1)Br)O
InChI:
InChI=1S/C7H6BrNO3/c1-12-7(11)4-2-5(8)6(10)9-3-4/h2-3H,1H3,(H,9,10)
InChIKey:
KKMVACLRBBJYIJ-UHFFFAOYSA-N

Cite this record

CBID:54212 http://www.chembase.cn/molecule-54212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromo-6-hydroxypyridine-3-carboxylate
IUPAC Traditional name
methyl 5-bromo-6-hydroxypyridine-3-carboxylate
Synonyms
Methyl 5-bromo-6-hydroxynicotinate
Methyl 5-bromo-6-hydroxypyridine-3-carboxylate
Methyl 5-bromo-1,6-dihydro-6-oxopyridine-3-carboxylate
3-Bromo-2-hydroxy-5-(methoxycarbonyl)pyridine
Methyl 5-bromo-6-hydroxynicotinate 95%
Methyl 5-bromo-6-oxo-1,6-dihydropyridine-3-carboxylate
5-Bromo-6-hydroxynicotinic acid methyl ester
Methyl 5-bromo-6-hydroxynicotinate
CAS Number
381247-99-0
MDL Number
MFCD08235247
PubChem SID
162058975
PubChem CID
2764315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.019308  H Acceptors
H Donor LogD (pH = 5.5) 1.8185657 
LogD (pH = 7.4) 1.8085414  Log P 1.8186952 
Molar Refractivity 45.8436 cm3 Polarizability 17.55553 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
225-227°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% 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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