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84487-04-7 molecular structure
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6-bromo-3-nitropyridin-2-amine

ChemBase ID: 42913
Molecular Formular: C5H4BrN3O2
Molecular Mass: 218.00816
Monoisotopic Mass: 216.94868838
SMILES and InChIs

SMILES:
[N+](=O)(c1c(nc(cc1)Br)N)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(nc1N)Br
InChI:
InChI=1S/C5H4BrN3O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H2,7,8)
InChIKey:
YRXZIHANXVKUHP-UHFFFAOYSA-N

Cite this record

CBID:42913 http://www.chembase.cn/molecule-42913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-3-nitropyridin-2-amine
IUPAC Traditional name
6-bromo-3-nitropyridin-2-amine
Synonyms
6-Bromo-3-nitropyridin-2-amine
2-Amino-6-bromo-3-nitropyridine
6-Bromo-3-nitro-2-pyridinamine
2-Amino-6-bromo-3-nitropyridine
6-Bromo-3-nitro-2-pyridinamine
6-Bromo-3-nitropyridin-2-amine
CAS Number
84487-04-7
MDL Number
MFCD07774108
PubChem SID
162047676
PubChem CID
12097745

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.63833  H Acceptors
H Donor LogD (pH = 5.5) 2.0853636 
LogD (pH = 7.4) 2.0853639  Log P 2.0853639 
Molar Refractivity 43.7005 cm3 Polarizability 15.656393 Å3
Polar Surface Area 82.05 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199 - 202 °C expand Show data source
199-202°C expand Show data source
199-202°C expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
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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