5-(4-Methylphenyl)isoxazole-3-carboxylic acid - CAS 33282-21-2

Catalog:	BB021646
Product Name:	5-(4-Methylphenyl)isoxazole-3-carboxylic acid
CAS:	33282-21-2
Synonyms:	5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid

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Computed Properties

IUPAC Name:	5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid
Description:	5-(4-Methylphenyl)isoxazole-3-carboxylic acid (CAS# 33282-21-2) is a useful research chemical.
Molecular Weight:	203.19
Molecular Formula:	C11H9NO3
Canonical SMILES:	CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)O
InChI:	InChI=1S/C11H9NO3/c1-7-2-4-8(5-3-7)10-6-9(11(13)14)12-15-10/h2-6H,1H3,(H,13,14)
InChI Key:	DDCNRVJWVNUYDO-UHFFFAOYSA-N
Boiling Point:	433.5 °C at 760 mmHg
Density:	1.273 g/cm³
MDL:	MFCD04969583
LogP:	2.34820

Publication Number	Title	Priority Date
JP-2019201631-A	Synthesis of therapeutic microvesicles and stem cells	20180126
US-2021054344-A1	Cpc exosomes mirna373 combination therapies	20180126
EP-3215152-A1	SMALL MOLECULE INHIBITORS OF THE MITOCHONDRIAL PERMEABILITY TRANSITION PORE (mtPTP)	20141105
US-2018282264-A1	SMALL MOLECULE INHIBITORS OF THE MITOCHONDRIAL PERMEABILITY TRANSITION PORE (mtPTP)	20141105
WO-2016073633-A1	SMALL MOLECULE INHIBITORS OF THE MITOCHONDRIAL PERMEABILITY TRANSITION PORE (mtPTP)	20141105

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Related Functional Groups

Isoxazoles

[861433-83-2]
5-(3,4-Dichlorophenyl)isoxazole-3-carbonyl chloride
[326829-08-7]
3-Chloro-5,5-dimethyl-4,5-dihydroisoxazole
[1039833-39-0]
3-Cyclobutylisoxazol-5-amine
[383146-88-1]
Ethyl 4-methyl-2-(pyridin-2-yl)thiazole-5-carboxylate
[33277-15-5]
Ethyl 5-(4-bromophenyl)isoxazole-3-carboxylate
[81282-12-4]
Ethyl 5-(4-chlorophenyl)isoxazole-3-carboxylate

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P272, P280, P285, P302+P352, P304+P340, P304+P341, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P342+P311, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	236
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.058243149
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	203.058243149
Rotatable Bond Count:	2
Topological Polar Surface Area:	63.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3