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75291-85-9 molecular structure
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5-bromo-2-chloropyridine-3-carboxamide

ChemBase ID: 58884
Molecular Formular: C6H4BrClN2O
Molecular Mass: 235.46576
Monoisotopic Mass: 233.91955244
SMILES and InChIs

SMILES:
c1(c(ncc(c1)Br)Cl)C(=O)N
Canonical SMILES:
Brc1cnc(c(c1)C(=O)N)Cl
InChI:
InChI=1S/C6H4BrClN2O/c7-3-1-4(6(9)11)5(8)10-2-3/h1-2H,(H2,9,11)
InChIKey:
NFUOTGWWIKJNQL-UHFFFAOYSA-N

Cite this record

CBID:58884 http://www.chembase.cn/molecule-58884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-chloropyridine-3-carboxamide
IUPAC Traditional name
5-bromo-2-chloropyridine-3-carboxamide
Synonyms
5-Bromo-2-chloropyridine-3-carboxamide
5-bromo-2-chloronicotinamide
CAS Number
75291-85-9
MDL Number
MFCD13176452
PubChem SID
162063647
PubChem CID
12629794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12629794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.894848  H Acceptors
H Donor LogD (pH = 5.5) 1.1991882 
LogD (pH = 7.4) 1.1992005  Log P 1.1991881 
Molar Refractivity 46.4684 cm3 Polarizability 17.332909 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
184 - 186 °C expand Show data source
184-186°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
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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