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1060815-61-3 molecular structure
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2-bromo-6-chloropyridine-3-carboxylic acid

ChemBase ID: 292674
Molecular Formular: C6H3BrClNO2
Molecular Mass: 236.45052
Monoisotopic Mass: 234.90356802
SMILES and InChIs

SMILES:
O=C(O)c1c(Br)nc(Cl)cc1
Canonical SMILES:
OC(=O)c1ccc(nc1Br)Cl
InChI:
InChI=1S/C6H3BrClNO2/c7-5-3(6(10)11)1-2-4(8)9-5/h1-2H,(H,10,11)
InChIKey:
ZGEKPOXPYZIYKN-UHFFFAOYSA-N

Cite this record

CBID:292674 http://www.chembase.cn/molecule-292674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-6-chloropyridine-3-carboxylic acid
IUPAC Traditional name
2-bromo-6-chloropyridine-3-carboxylic acid
Synonyms
2-Bromo-6-chloronicotinic acid
CAS Number
1060815-61-3
PubChem SID
180678205
PubChem CID
70700999

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70700999 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6322174  H Acceptors
H Donor LogD (pH = 5.5) 0.34738407 
LogD (pH = 7.4) -1.1198709  Log P 2.2116528 
Molar Refractivity 45.4884 cm3 Polarizability 16.939447 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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