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381247-99-0 molecular structure
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methyl 5-bromo-6-oxo-1,6-dihydropyridine-3-carboxylate

ChemBase ID: 42203
Molecular Formular: C7H6BrNO3
Molecular Mass: 232.03144
Monoisotopic Mass: 230.95310506
SMILES and InChIs

SMILES:
c1(cc(c(=O)[nH]c1)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1c[nH]c(=O)c(c1)Br
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:42203 http://www.chembase.cn/molecule-42203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromo-6-oxo-1,6-dihydropyridine-3-carboxylate
IUPAC Traditional name
methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate
Synonyms
Methyl 5-bromo-6-oxo-1,6-dihydro-3-pyridinecarboxylate
CAS Number
381247-99-0
MDL Number
MFCD03791238
PubChem SID
162046966
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 9.471845  H Acceptors
H Donor LogD (pH = 5.5) 0.6565957 
LogD (pH = 7.4) 0.65339106  Log P 0.6566368 
Molar Refractivity 46.4229 cm3 Polarizability 17.416294 Å3
Polar Surface Area 55.4 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
225-227°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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