5-Fluoro-2-methyl-4-nitropyridine 1-Oxide - CAS 113209-88-4

Catalog:	BB003142
Product Name:	5-Fluoro-2-methyl-4-nitropyridine 1-Oxide
CAS:	113209-88-4
Synonyms:	5-fluoro-2-methyl-4-nitro-1-oxidopyridin-1-ium; 5-fluoro-2-methyl-4-nitro-1-oxidopyridin-1-ium

Technical Data

Patents

Computed Properties

IUPAC Name:	5-fluoro-2-methyl-4-nitro-1-oxidopyridin-1-ium
Description:	5-Fluoro-2-methyl-4-nitropyridine 1-Oxide (CAS# 113209-88-4) is a useful research chemical.
Molecular Weight:	172.11
Molecular Formula:	C6H5FN2O3
Canonical SMILES:	CC1=[N+](C=C(C(=C1)[N+](=O)[O-])F)[O-]
InChI:	InChI=1S/C6H5FN2O3/c1-4-2-6(9(11)12)5(7)3-8(4)10/h2-3H,1H3
InChI Key:	BWNXTHJYONDSFG-UHFFFAOYSA-N
Storage:	Sealed in dry, 2-8 °C
LogP:	1.99400

Publication Number	Title	Priority Date
WO-2020221811-A1	Novel oxalyl piperazines active against the hepatitis b virus (hbv)	20190430
WO-2020221824-A1	Novel indolizine-2-carboxamides active against the hepatitis b virus (hbv)	20190430
TW-202106678-A	Novel oxalyl piperazines active against the hepatitis b virus (hbv)	20190430
TW-202106686-A	Novel indolizine-2-carboxamides active against the hepatitis b virus (hbv)	20190430
TW-202003513-A	Inhibitors of plasma kallikrein and uses thereof	20180313

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Complexity:	184
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.02842019
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	172.02842019
Rotatable Bond Count:	0
Topological Polar Surface Area:	71.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2