5-(3-Nitrophenyl)isoxazole-3-carboxylic Acid - CAS 199601-80-4

Catalog:	BB015410
Product Name:	5-(3-Nitrophenyl)isoxazole-3-carboxylic Acid
CAS:	199601-80-4
Synonyms:	5-(3-nitrophenyl)-3-isoxazolecarboxylic acid; 5-(3-nitrophenyl)-1,2-oxazole-3-carboxylic acid

Technical Data

Patents

Computed Properties

IUPAC Name:	5-(3-nitrophenyl)-1,2-oxazole-3-carboxylic acid
Description:	5-(3-Nitrophenyl)isoxazole-3-carboxylic Acid (CAS# 199601-80-4) is a useful research chemical.
Molecular Weight:	234.17
Molecular Formula:	C10H6N2O5
Canonical SMILES:	C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC(=NO2)C(=O)O
InChI:	InChI=1S/C10H6N2O5/c13-10(14)8-5-9(17-11-8)6-2-1-3-7(4-6)12(15)16/h1-5H,(H,13,14)
InChI Key:	UADDGBIOHFWIDV-UHFFFAOYSA-N
LogP:	2.47120

Publication Number	Title	Priority Date
EP-2170876-A2	Pharmaceutical composition for preventintion and treatment of restenosis comprising isoxazole derivatives	20070629
EP-2170876-B1	Pharmaceutical composition for prevention and treatment of restenosis comprising isoxazole derivatives	20070629
JP-2010532344-A	Pharmaceutical composition for prevention and treatment of restenosis, comprising isoxazole derivative	20070629
JP-5311075-B2	Pharmaceutical composition for prevention and treatment of restenosis, comprising isoxazole derivative	20070629
KR-101464302-B1	Pharmaceutical composition for prevention and treatment of vascular restenosis comprising isosazole derivative	20070629

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Related Functional Groups

Isoxazoles

[618383-47-4]
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[861433-83-2]
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[326829-08-7]
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[1039833-39-0]
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[938006-55-4]
Ethyl 5-methyl-4-[(4-nitrophenoxy)methyl]isoxazole-3-carboxylate
[51135-73-0]
Ethyl 5-methylisoxazole-4-carboxylate

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Complexity:	316
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.0276713
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	234.0276713
Rotatable Bond Count:	2
Topological Polar Surface Area:	109
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7