Ethyl 3-pyridylacetate - CAS 39931-77-6

Catalog:	BB024209
Product Name:	Ethyl 3-pyridylacetate
CAS:	39931-77-6
Synonyms:	ethyl 2-pyridin-3-ylacetate

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Computed Properties

IUPAC Name:	ethyl 2-pyridin-3-ylacetate
Description:	Ethyl 3-pyridylacetate (CAS# 39931-77-6) is a reagent in the preparation of piperidinylalkanoic acid derivatives as a potent α4β1 integrin antagonists.
Molecular Weight:	165.19
Molecular Formula:	C9H11NO2
Canonical SMILES:	CCOC(=O)CC1=CN=CC=C1
InChI:	InChI=1S/C9H11NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3
InChI Key:	RPWXYCRIAGBAGY-UHFFFAOYSA-N
Boiling Point:	80 ℃ (0.4 torr)
Purity:	95 %
Density:	1.08 g/cm³
Appearance:	Colorless to yellow liquid
LogP:	1.18720

Publication Number	Title	Priority Date
JP-2021130079-A	Liquid fixed quantity discharge device	20200218
CN-111253395-A	Synthesis method of naphtho [1',2':4,5] imidazo [1,2-a ] pyridine-5, 6-diketone compound	20200217
CN-111253395-B	Synthesis method of naphtho [1',2':4,5] imidazo [1,2-a ] pyridine-5, 6-diketone compound	20200217
JP-2020098169-A	Heat treatment apparatus, heat treatment method, and article management system using the same	20181219
JP-2020079761-A	Temperature indicator and article management system using the same	20181114

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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:	148
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:	0.6