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1196152-10-9 molecular structure
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2-bromo-3-hydroxypyridine-4-carboxylic acid

ChemBase ID: 814227
Molecular Formular: C6H4BrNO3
Molecular Mass: 218.00486
Monoisotopic Mass: 216.93745499
SMILES and InChIs

SMILES:
OC(=O)c1c(c(ncc1)Br)O
Canonical SMILES:
OC(=O)c1ccnc(c1O)Br
InChI:
InChI=1S/C6H4BrNO3/c7-5-4(9)3(6(10)11)1-2-8-5/h1-2,9H,(H,10,11)
InChIKey:
FGMLGAJKFOKDQZ-UHFFFAOYSA-N

Cite this record

CBID:814227 http://www.chembase.cn/molecule-814227.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-3-hydroxypyridine-4-carboxylic acid
IUPAC Traditional name
2-bromo-3-hydroxypyridine-4-carboxylic acid
Synonyms
2-bromo-3-hydroxyisonicotinic acid
CAS Number
1196152-10-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36378 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36378 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3217323  H Acceptors
H Donor LogD (pH = 5.5) -0.42874485 
LogD (pH = 7.4) -1.7087966  Log P 1.7338656 
Molar Refractivity 41.6032 cm3 Polarizability 15.605407 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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