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1227958-53-3 molecular structure
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2-bromo-5-fluoro-3-nitropyridin-4-amine

ChemBase ID: 65708
Molecular Formular: C5H3BrFN3O2
Molecular Mass: 235.9986232
Monoisotopic Mass: 234.93926657
SMILES and InChIs

SMILES:
c1(c(c(c(cn1)F)N)[N+](=O)[O-])Br
Canonical SMILES:
[O-][N+](=O)c1c(Br)ncc(c1N)F
InChI:
InChI=1S/C5H3BrFN3O2/c6-5-4(10(11)12)3(8)2(7)1-9-5/h1H,(H2,8,9)
InChIKey:
FSWBMPKJVVBGEM-UHFFFAOYSA-N

Cite this record

CBID:65708 http://www.chembase.cn/molecule-65708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-fluoro-3-nitropyridin-4-amine
IUPAC Traditional name
2-bromo-5-fluoro-3-nitropyridin-4-amine
Synonyms
2-Bromo-5-fluoro-3-nitropyridin-4-amine
CAS Number
1227958-53-3
MDL Number
MFCD21648227
PubChem SID
162031447
PubChem CID
70700818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
071072 external link Add to cart Please log in.
Data Source Data ID
PubChem 70700818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.457857  H Acceptors
H Donor LogD (pH = 5.5) 1.633608 
LogD (pH = 7.4) 1.6336082  Log P 1.6336082 
Molar Refractivity 44.6076 cm3 Polarizability 15.604641 Å3
Polar Surface Area 84.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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