Ethyl Isonicotinoylacetate - CAS 26377-17-3

Catalog:	BB019257
Product Name:	Ethyl Isonicotinoylacetate
CAS:	26377-17-3
Synonyms:	3-oxo-3-pyridin-4-ylpropanoic acid ethyl ester; ethyl 3-oxo-3-pyridin-4-ylpropanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3-oxo-3-pyridin-4-ylpropanoate
Description:	Ethyl Isonicotinoylacetate (CAS# 26377-17-3) is a useful research chemical.
Molecular Weight:	193.20
Molecular Formula:	C10H11NO3
Canonical SMILES:	CCOC(=O)CC(=O)C1=CC=NC=C1
InChI:	InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3
InChI Key:	PCJNYGPKMQQCPX-UHFFFAOYSA-N
Boiling Point:	292 °C at 760 mmHg
Density:	1.155 g/cm³
LogP:	1.21750

Publication Number	Title	Priority Date
WO-2021150645-A1	Novel cell metabolism modulating compounds and uses thereof	20200120
WO-2021119081-A1	Hepatitis b capsid assembly modulators	20191210
WO-2020206252-A1	Antimalarial compounds	20190403
US-2019367457-A1	Oxopyridine derivatives useful as aminocarboxymuconate semialdehyde decarboxylase (acmsd) inhibitors	20161230
WO-2018125983-A1	Oxopyridine derivatives useful as aminocarboxymuconate semialdehyde decarboxylase (acmsd) inhibitors	20161230

PMID	Publication Date	Title	Journal
22546672	20120615	Simple, fast and efficient synthesis of β-keto esters from the esters of heteroaryl compounds, its antimicrobial study and cytotoxicity towards various cancer cell lines	Bioorganic & medicinal chemistry letters
21999524	20111107	Synthesis and structural characterization of some new porphyrin-fullerene dyads and their application in photoinduced H2 evolution	Inorganic chemistry
21202092	20080312	6-Amino-1-benzyl-4-(4-chloro-phen-yl)-3-(4-pyrid-yl)-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	209
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	193.07389321
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	193.07389321
Rotatable Bond Count:	5
Topological Polar Surface Area:	56.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8