Ethyl 5-methylisoxazole-3-carboxylate - CAS 3209-72-1

Catalog:	BB021168
Product Name:	Ethyl 5-methylisoxazole-3-carboxylate
CAS:	3209-72-1
Synonyms:	ethyl 5-methyl-1,2-oxazole-3-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 5-methyl-1,2-oxazole-3-carboxylate
Description:	Ethyl 5-methylisoxazole-3-carboxylate (CAS# 3209-72-1) is a useful research chemical.
Molecular Weight:	155.15
Molecular Formula:	C7H9NO3
Canonical SMILES:	CCOC(=O)C1=NOC(=C1)C
InChI:	InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)11-8-6/h4H,3H2,1-2H3
InChI Key:	OCCIGHIQVMLYBZ-UHFFFAOYSA-N
Boiling Point:	77-79 °C 0.5 mmHg
Melting Point:	25 °C
Purity:	95 %
Density:	1.139 g/cm³
Appearance:	Low melting solid or liquid
MDL:	MFCD00085080
LogP:	1.15970

Publication Number	Title	Priority Date
US-2021087153-A1	Small molecules and methods of reducing injuries caused by radiation or chemicals	20190920
WO-2021009068-A1	N-substituted-3,4-(fused 5-ring)-5-phenyl-pyrrolidine-2-one compounds as inhibitors of isoqc and/or qc enzyme	20190712
EP-3551632-A1	Substituted pyrazoloazepin-4-ones and their use as phosphodiesterase inhibitors	20161212
WO-2018108910-A1	Substituted pyrazoloazepin-4-ones and their use as phosphodiesterase inhibitors	20161212
US-2017056377-A1	Opioid receptor modulators and use thereof	20150831

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GHS Hazard Statement:	H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
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:	149
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	155.058243149
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	155.058243149
Rotatable Bond Count:	3
Topological Polar Surface Area:	52.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4