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2402-99-5 molecular structure
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3,5-dibromopyridin-1-ium-1-olate

ChemBase ID: 796500
Molecular Formular: C5H3Br2NO
Molecular Mass: 252.89142
Monoisotopic Mass: 250.85813772
SMILES and InChIs

SMILES:
[n+]1(cc(cc(c1)Br)Br)[O-]
Canonical SMILES:
[O-][n+]1cc(Br)cc(c1)Br
InChI:
InChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H
InChIKey:
QBUQQUOGXPOBAQ-UHFFFAOYSA-N

Cite this record

CBID:796500 http://www.chembase.cn/molecule-796500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dibromopyridin-1-ium-1-olate
IUPAC Traditional name
3,5-dibromopyridin-1-ium-1-olate
Synonyms
3,5-DibroMopyridine N-oxide
CAS Number
2402-99-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3103 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3103 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.61685  H Acceptors
H Donor LogD (pH = 5.5) 1.0329199 
LogD (pH = 7.4) 1.0329217  Log P 1.0329217 
Molar Refractivity 42.459 cm3 Polarizability 16.05474 Å3
Polar Surface Area 26.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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