3-Methylisoxazole-4-carboxylic Acid - CAS 17153-20-7

Catalog:	BB012754
Product Name:	3-Methylisoxazole-4-carboxylic Acid
CAS:	17153-20-7
Synonyms:	3-methyl-4-isoxazolecarboxylic acid; 3-methyl-1,2-oxazole-4-carboxylic acid

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Computed Properties

IUPAC Name:	3-methyl-1,2-oxazole-4-carboxylic acid
Description:	An impurity in Leflunomide.
Molecular Weight:	127.10
Molecular Formula:	C5H5NO3
Canonical SMILES:	CC1=NOC=C1C(=O)O
InChI:	InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-9-6-3/h2H,1H3,(H,7,8)
InChI Key:	YBLSBWHFPXDRHC-UHFFFAOYSA-N
Boiling Point:	303.6 °C at 760 mmHg
Density:	1.348 g/cm³
MDL:	MFCD01318161
LogP:	0.68120

Publication Number	Title	Priority Date
CN-112824398-A	Immunomodulator	20191120
WO-2021098844-A1	Immunomodulator	20191120
EP-3822268-A1	Substituted hydantoinamides as adamts7 antagonists	20191115
WO-2021094436-A1	Substituted hydantoinamides as adamts7 antagonists	20191115
CN-110669022-A	Micro-channel continuous preparation method of 5-methyl isoxazole-4-formic acid	20191031

PMID	Publication Date	Title	Journal
17225597	20061101	Spectrophotometric stability-indicating methods for the determination of leflunomide in the presence of its degradates	Journal of AOAC International
14556494	20030501	Search for new lead structures in the isoxazole heterocyclic system	Acta poloniae pharmaceutica

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Related Functional Groups

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[618383-47-4]
3-(4-Methoxyphenyl)isoxazole-5-carboxylic acid
[861433-83-2]
5-(3,4-Dichlorophenyl)isoxazole-3-carbonyl chloride
[1039833-39-0]
3-Cyclobutylisoxazol-5-amine
[1356543-58-2]
Ethyl 3-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-5-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, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	125
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.026943022
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	127.026943022
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3