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96245-97-5 molecular structure
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3-bromo-4-hydroxy-1,2-dihydropyridin-2-one

ChemBase ID: 287813
Molecular Formular: C5H4BrNO2
Molecular Mass: 189.99476
Monoisotopic Mass: 188.94254037
SMILES and InChIs

SMILES:
O=c1c(Br)c(O)cc[nH]1
Canonical SMILES:
Oc1cc[nH]c(=O)c1Br
InChI:
InChI=1S/C5H4BrNO2/c6-4-3(8)1-2-7-5(4)9/h1-2H,(H2,7,8,9)
InChIKey:
AZYBXXIHALNBIX-UHFFFAOYSA-N

Cite this record

CBID:287813 http://www.chembase.cn/molecule-287813.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-hydroxy-1,2-dihydropyridin-2-one
IUPAC Traditional name
3-bromo-4-hydroxy-1H-pyridin-2-one
Synonyms
3-Bromo-4-hydroxypyridin-2(1H)-one
CAS Number
96245-97-5
PubChem SID
180673344
PubChem CID
54715668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD161962 Please log in.
Data Source Data ID
PubChem 54715668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.350863  H Acceptors
H Donor LogD (pH = 5.5) 0.43726575 
LogD (pH = 7.4) 0.11690407  Log P 0.44334194 
Molar Refractivity 37.5469 cm3 Polarizability 13.581364 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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