Ethyl Isonicotinate N-Oxide - CAS 14906-37-7

Catalog:	BB010368
Product Name:	Ethyl Isonicotinate N-Oxide
CAS:	14906-37-7
Synonyms:	1-oxido-4-pyridin-1-iumcarboxylic acid ethyl ester; ethyl 1-oxidopyridin-1-ium-4-carboxylate

Technical Data

Patents

Computed Properties

IUPAC Name:	ethyl 1-oxidopyridin-1-ium-4-carboxylate
Description:	Ethyl Isonicotinate N-Oxide (CAS# 14906-37-7) is a useful research chemical compound.
Molecular Weight:	167.16
Molecular Formula:	C8H9NO3
Canonical SMILES:	CCOC(=O)C1=CC=[N+](C=C1)[O-]
InChI:	InChI=1S/C8H9NO3/c1-2-12-8(10)7-3-5-9(11)6-4-7/h3-6H,2H2,1H3
InChI Key:	DPWRGNWJVVSVIE-UHFFFAOYSA-N
Boiling Point:	345.8 °C at 760 mmHg
Density:	1.16 g/cm³
MDL:	MFCD06204693
LogP:	1.29180

Publication Number	Title	Priority Date
US-2018138539-A1	Organic anolyte materials for flow batteries	20150608
WO-2016200870-A1	Organic anolyte materials for flow batteries	20150608
US-11056705-B2	Organic anolyte materials for flow batteries	20150608
US-2006142377-A1	Orally active, antimalarial, anticancer, artemisinin-derived trioxane dimers with high selectively, stability and efficacy and methods of making the same	20020927
US-7417156-B2	Orally active, antimalarial, anticancer, artemisinin-derived trioxane dimers	20020927

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Complexity:	152
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.058243149
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	167.058243149
Rotatable Bond Count:	3
Topological Polar Surface Area:	51.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4