5-(4-Nitrophenyl)isoxazole-3-carboxylic Acid - CAS 33282-25-6

Catalog:	BB021649
Product Name:	5-(4-Nitrophenyl)isoxazole-3-carboxylic Acid
CAS:	33282-25-6
Synonyms:	5-(4-nitrophenyl)-3-isoxazolecarboxylic acid; 5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid

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Computed Properties

IUPAC Name:	5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid
Description:	5-(4-Nitrophenyl)isoxazole-3-carboxylic Acid (CAS# 33282-25-6) is a useful research chemical.
Molecular Weight:	234.17
Molecular Formula:	C10H6N2O5
Canonical SMILES:	C1=CC(=CC=C1C2=CC(=NO2)C(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C10H6N2O5/c13-10(14)8-5-9(17-11-8)6-1-3-7(4-2-6)12(15)16/h1-5H,(H,13,14)
InChI Key:	GBRSPKXOFRTAHS-UHFFFAOYSA-N
MDL:	MFCD06199331
LogP:	2.47120

Publication Number	Title	Priority Date
US-2012202794-A1	Compounds	20110124
WO-2012103113-A1	Pyrazine and imidazolidine derivatives and their uses to treat hepatitis c	20110124
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-5311075-B2	Pharmaceutical composition for prevention and treatment of restenosis, comprising isoxazole derivative	20070629

PMID	Publication Date	Title	Journal
18662877	20080815	Efficient synthesis and utilization of phenyl-substituted heteroaromatic carboxylic acids as aryl diketo acid isosteres in the design of novel HIV-1 integrase inhibitors	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	308
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.02767130
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	234.02767130
Rotatable Bond Count:	2
Topological Polar Surface Area:	109 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8