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162254486 molecular structure
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2-N-{[4-fluoro(2H4)phenyl]methyl}-5-nitropyridine-2,6-diamine

ChemBase ID: 160351
Molecular Formular: C12H11FN4O2
Molecular Mass: 262.2397432
Monoisotopic Mass: 262.08660383
SMILES and InChIs

SMILES:
c1c(ccc(c1)CNc1ccc(c(n1)N)[N+](=O)[O-])F
Canonical SMILES:
Fc1ccc(cc1)CNc1ccc(c(n1)N)[N+](=O)[O-]
InChI:
InChI=1S/C12H11FN4O2/c13-9-3-1-8(2-4-9)7-15-11-6-5-10(17(18)19)12(14)16-11/h1-6H,7H2,(H3,14,15,16)
InChIKey:
ZVCIIRBNNSUNCH-UHFFFAOYSA-N

Cite this record

CBID:160351 http://www.chembase.cn/molecule-160351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-N-{[4-fluoro(2H4)phenyl]methyl}-5-nitropyridine-2,6-diamine
IUPAC Traditional name
2-N-{[4-fluoro(2H4)phenyl]methyl}-5-nitropyridine-2,6-diamine
Synonyms
N6-[(4-Fluorophenyl)methyl]-3-nitro-2,6-pyridinediamine-d4
2-Amino-6-[(4-fluorobenzyl)-amino]-3-nitropyridine-d4
PubChem SID
162254486
PubChem CID
71313325

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A618472 external link Add to cart
PubChem 71313325 external link
Data Source Data ID Price
TRC
A618472 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.674788  H Acceptors
H Donor LogD (pH = 5.5) 3.0099323 
LogD (pH = 7.4) 3.0450332  Log P 3.0454998 
Molar Refractivity 71.576 cm3 Polarizability 24.781612 Å3
Polar Surface Area 96.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Tetrahydrofuran, expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A618472 external link
Intermediate in the preparation of Flupirtine metabolites.

REFERENCES

REFERENCES

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  • • Seydel, J., et al.: J. Med. Chem., 37, 3016 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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