5-Methylisoxazole-3-carboxylic acid - CAS 3405-77-4

Catalog:	BB021949
Product Name:	5-Methylisoxazole-3-carboxylic acid
CAS:	3405-77-4
Synonyms:	5-methyl-1,2-oxazole-3-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	5-methyl-1,2-oxazole-3-carboxylic acid
Description:	5-Methylisoxazole-3-carboxylic acid (CAS# 3405-77-4) is a metabolite of UTL-5b, a structural analog of the anti-arthritic drug, Leflunomide (L322750).
Molecular Weight:	127.10
Molecular Formula:	C5H5NO3
Canonical SMILES:	CC1=CC(=NO1)C(=O)O
InChI:	InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8)
InChI Key:	BNMPIJWVMVNSRD-UHFFFAOYSA-N
Boiling Point:	312.5 °C at 760 mmHg
Purity:	98 %
Density:	1.348 g/cm³
Appearance:	White to tan powder
MDL:	MFCD01318162
LogP:	0.68120

Publication Number	Title	Priority Date
CN-112898290-A	Isoxazole formamido-4 (3H) -quinazolinone derivative and synthesis method and application thereof	20210129
CN-112824398-A	Immunomodulator	20191120
WO-2021098844-A1	Immunomodulator	20191120
WO-2021069705-A1	Isoindolinone compounds	20191009
US-2021087153-A1	Small molecules and methods of reducing injuries caused by radiation or chemicals	20190920

PMID	Publication Date	Title	Journal
22052362	20120601	Metabolism studies of a small-molecule tumor necrosis factor-alpha (TNF-α) inhibitor, UTL-5b (GBL-5b)	European journal of drug metabolism and pharmacokinetics
22259365	20120101	Diaqua-bis-(5-methyl-1,2-oxazole-3-car-box-yl-ato-κN,O)cobalt(II) dihydrate	Acta crystallographica. Section E, Structure reports online
22065461	20111001	5-Methyl-1,2-oxazole-3-carb-oxy-lic acid	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Isoxazoles

[1018168-48-3]
2-[(5-Methyl-1,2-oxazol-3-yl)methoxy]acetic acid
[618383-47-4]
3-(4-Methoxyphenyl)isoxazole-5-carboxylic acid
[903131-45-3]
5-(Boc-aminomethyl)-3-bromoisoxazole
[126085-91-4]
Ethyl-5-(tributylstannyl)isoxazole-3-carboxylate
[33277-15-5]
Ethyl 5-(4-bromophenyl)isoxazole-3-carboxylate
[207291-72-3]
Ethyl 5-hydroxy-3-methyl-4-isoxazolecarboxylate sodium salt hydrate

Oxazole/Thiazole

[859473-05-5]
N-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine
[852227-91-9]
N-Methyl-5-phenyl-3-isoxazolemethanamine hydrochloride
[13610-81-6]
(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetaldehyde
[262857-90-9]
(R)-4-(4-Aminobenzyl)-2-oxazolidinone
[885681-46-9]
Ethyl [2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetate
[56355-79-4]
Ethyl 2-(2-bromothiazol-4-yl)acetate

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:	0.7