Ethyl 4-pyridylacetate - CAS 54401-85-3

Catalog:	BB028641
Product Name:	Ethyl 4-pyridylacetate
CAS:	54401-85-3
Synonyms:	ethyl 2-pyridin-4-ylacetate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 2-pyridin-4-ylacetate
Description:	Ethyl 4-Pyridylacetate shows potential ability as an anticonvulsant and also exhibits neuropathic pain-attenuating properties.
Molecular Weight:	165.19
Molecular Formula:	C9H11NO2
Canonical SMILES:	CCOC(=O)CC1=CC=NC=C1
InChI:	InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3
InChI Key:	QVLJLWHOILVHJJ-UHFFFAOYSA-N
Boiling Point:	86 °C (1 torr)
Density:	1.079 g/cm³
Appearance:	Clear liquid
MDL:	MFCD00051830
LogP:	1.18720

Publication Number	Title	Priority Date
WO-2021202796-A1	Pyrrolidine-pyrazoles as pyruvate kinase activators	20200401
WO-2021058595-A1	Herbicidal compounds	20190924
US-2020299258-A1	Quinoline and quinazoline compounds and methods of use thereof	20190319
WO-2020190912-A1	Quinoline and quinazoline compounds and methods of use thereof	20190319
EP-3564235-A1	Substituted aromatic n-heterocyclic compounds as inhibitors of mitogen-activated protein kinase interacting kinase 1 (mnk1) and 2 (mnk2)	20180503

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	142
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	165.078978594
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	165.078978594
Rotatable Bond Count:	4
Topological Polar Surface Area:	39.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7