5-(2-Nitrophenyl)isoxazole-3-carboxylic Acid - CAS 1232028-11-3

Catalog:	BB005642
Product Name:	5-(2-Nitrophenyl)isoxazole-3-carboxylic Acid
CAS:	1232028-11-3
Synonyms:	5-(2-nitrophenyl)-3-isoxazolecarboxylic acid; 5-(2-nitrophenyl)-1,2-oxazole-3-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	5-(2-nitrophenyl)-1,2-oxazole-3-carboxylic acid
Description:	5-(2-Nitrophenyl)isoxazole-3-carboxylic Acid (CAS# 1232028-11-3) is a useful research chemical.
Molecular Weight:	234.17
Molecular Formula:	C10H6N2O5
Canonical SMILES:	C1=CC=C(C(=C1)C2=CC(=NO2)C(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C10H6N2O5/c13-10(14)7-5-9(17-11-7)6-3-1-2-4-8(6)12(15)16/h1-5H,(H,13,14)
InChI Key:	MMLOMUSIMLNSCH-UHFFFAOYSA-N
Storage:	Sealed in dry, Room Temperature
LogP:	2.47120

Publication Number	Title	Priority Date
US-2010160323-A1	NOVEL PIPERAZINE DERIVATIVES AS INHIBITORS OF STEAROYL-CoA DESATURASE	20081223
WO-2010075356-A1	Novel piperazine derivatives as inhibitors of stearoyl-coa desaturase	20081223
EP-1971600-A1	Isoxazole derivatives and use thereof	20051230
EP-1971600-B1	Isoxazole derivatives and use thereof	20051230
ES-2436103-T3	Isoxazole derivatives and use thereof	20051230

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Related Functional Groups

Isoxazoles

[883541-40-0]
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[473253-40-6]
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[618383-47-4]
3-(4-Methoxyphenyl)isoxazole-5-carboxylic acid
[326829-08-7]
3-Chloro-5,5-dimethyl-4,5-dihydroisoxazole
[126085-91-4]
Ethyl-5-(tributylstannyl)isoxazole-3-carboxylate
[81282-12-4]
Ethyl 5-(4-chlorophenyl)isoxazole-3-carboxylate

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

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