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1256790-85-8 molecular structure
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5-bromo-4-chloropyridine-3-carboxylic acid

ChemBase ID: 795926
Molecular Formular: C6H3BrClNO2
Molecular Mass: 236.45052
Monoisotopic Mass: 234.90356802
SMILES and InChIs

SMILES:
n1cc(c(c(c1)Br)Cl)C(=O)O
Canonical SMILES:
OC(=O)c1cncc(c1Cl)Br
InChI:
InChI=1S/C6H3BrClNO2/c7-4-2-9-1-3(5(4)8)6(10)11/h1-2H,(H,10,11)
InChIKey:
AEYIMKNQTWXCNI-UHFFFAOYSA-N

Cite this record

CBID:795926 http://www.chembase.cn/molecule-795926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-4-chloropyridine-3-carboxylic acid
IUPAC Traditional name
5-bromo-4-chloropyridine-3-carboxylic acid
Synonyms
3-Pyridinecarboxylic acid, 5-bromo-4-chloro-
CAS Number
1256790-85-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.595059  H Acceptors
H Donor LogD (pH = 5.5) -0.12105089 
LogD (pH = 7.4) -1.5612328  Log P 1.7859536 
Molar Refractivity 43.5849 cm3 Polarizability 16.866285 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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