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530156-90-2 molecular structure
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2-bromo-5-chloropyridine-4-carboxylic acid

ChemBase ID: 814666
Molecular Formular: C6H3BrClNO2
Molecular Mass: 236.45052
Monoisotopic Mass: 234.90356802
SMILES and InChIs

SMILES:
OC(=O)c1cc(ncc1Cl)Br
Canonical SMILES:
Brc1ncc(c(c1)C(=O)O)Cl
InChI:
InChI=1S/C6H3BrClNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2H,(H,10,11)
InChIKey:
DUOLMMJBAYMNEL-UHFFFAOYSA-N

Cite this record

CBID:814666 http://www.chembase.cn/molecule-814666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-chloropyridine-4-carboxylic acid
IUPAC Traditional name
2-bromo-5-chloropyridine-4-carboxylic acid
Synonyms
2-bromo-5-chloroisonicotinic acid
CAS Number
530156-90-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36878 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36878 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4649804  H Acceptors
H Donor LogD (pH = 5.5) -0.033841353 
LogD (pH = 7.4) -1.3940761  Log P 1.9914756 
Molar Refractivity 44.4271 cm3 Polarizability 16.908295 Å3
Polar Surface Area 50.19 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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