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1160994-90-0 molecular structure
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5-bromo-3-hydroxypyridine-2-carboxylic acid

ChemBase ID: 287917
Molecular Formular: C6H4BrNO3
Molecular Mass: 218.00486
Monoisotopic Mass: 216.93745499
SMILES and InChIs

SMILES:
O=C(O)c1ncc(Br)cc1O
Canonical SMILES:
Brc1cnc(c(c1)O)C(=O)O
InChI:
InChI=1S/C6H4BrNO3/c7-3-1-4(9)5(6(10)11)8-2-3/h1-2,9H,(H,10,11)
InChIKey:
KNYSNNRQXSFAGE-UHFFFAOYSA-N

Cite this record

CBID:287917 http://www.chembase.cn/molecule-287917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-hydroxypyridine-2-carboxylic acid
IUPAC Traditional name
5-bromo-3-hydroxypyridine-2-carboxylic acid
Synonyms
5-Bromo-3-hydroxypicolinic acid
CAS Number
1160994-90-0
MDL Number
MFCD12400775
PubChem SID
180673448
PubChem CID
46315212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD163077 Please log in.
Data Source Data ID
PubChem 46315212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.36774164  H Acceptors
H Donor LogD (pH = 5.5) -0.30817452 
LogD (pH = 7.4) -1.5131211  Log P 0.89198256 
Molar Refractivity 40.389 cm3 Polarizability 15.558366 Å3
Polar Surface Area 70.42 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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