5-Propylisoxazol-3(2H)-one - CAS 10004-46-3

Catalog:	BB000031
Product Name:	5-Propylisoxazol-3(2H)-one
CAS:	10004-46-3
Synonyms:	5-propyl-3-isoxazolone; 5-propyl-1,2-oxazol-3-one

Technical Data

Patents

Computed Properties

IUPAC Name:	5-propyl-1,2-oxazol-3-one
Description:	5-Propylisoxazol-3(2H)-one (CAS# 10004-46-3 ) is a useful research chemical.
Molecular Weight:	127.14
Molecular Formula:	C6H9NO2
Canonical SMILES:	CCCC1=CC(=O)NO1
InChI:	InChI=1S/C6H9NO2/c1-2-3-5-4-6(8)7-9-5/h4H,2-3H2,1H3,(H,7,8)
InChI Key:	VBZVFEACZQOVTG-UHFFFAOYSA-N
LogP:	1.33270

Publication Number	Title	Priority Date
EP-3122750-B1	Bicyclic compounds as autotaxin (atx) and lysophosphatidic acid (lpa) production inhibitors	20140326
WO-2015144605-A1	Bicyclic compounds as autotaxin (atx) and lysophosphatidic acid (lpa) production inhibitors	20140326
WO-2014097151-A2	Autotaxin inhibitors	20121219
US-9675593-B2	Anti-fibrotic pyridinones	20121002
US-2013231333-A1	Estrogen receptor modulators and uses thereof	20100916

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Related Functional Groups

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Ethyl 5-(4-fluorophenyl)isoxazole-3-carboxylate

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Complexity:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.06332853
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	127.06332853
Rotatable Bond Count:	2
Topological Polar Surface Area:	38.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9