5-Amino-3,4-dimethylisoxazole - CAS 19947-75-2

Catalog:	BB015404
Product Name:	5-Amino-3,4-dimethylisoxazole
CAS:	19947-75-2
Synonyms:	3,4-dimethyl-1,2-oxazol-5-amine

Technical Data

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Computed Properties

IUPAC Name:	3,4-dimethyl-1,2-oxazol-5-amine
Description:	5-Amino-3,4-dimethylisoxazole (CAS# 19947-75-2) is a compound useful in organic synthesis.
Molecular Weight:	112.13
Molecular Formula:	C5H8N2O
Canonical SMILES:	CC1=C(ON=C1C)N
InChI:	InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3
InChI Key:	PYNDWPFZDQONDV-UHFFFAOYSA-N
Boiling Point:	246 °C at 760 mmHg
Melting Point:	118-120 °C
Purity:	98 %
Density:	1.118 g/cm³
Appearance:	White to off-white cyrstalline solid
MDL:	MFCD00046081
LogP:	1.45480

Publication Number	Title	Priority Date
KR-20210076879-A	Novel pyrimidine derivatives and use thereof	20191216
WO-2021125803-A1	Novel pyrimidin derivative and use thereof	20191216
WO-2021108549-A1	Novel thyromimetics	20191129
WO-2020249669-A1	Sulfonamide derivatives and uses thereof	20190612
JP-2019201631-A	Synthesis of therapeutic microvesicles and stem cells	20180126

PMID	Publication Date	Title	Journal
22199959	20111201	N-[(E)-Anthracen-9-yl-methyl-idene]-3,4-dimethyl-1,2-oxazol-5-amine	Acta crystallographica. Section E, Structure reports online
22058939	20110901	N-[(E)-1,3-Benzodioxol-5-yl-methyl-idene]-3,4-dimethyl-1,2-oxazol-5-amine	Acta crystallographica. Section E, Structure reports online
21587529	20100911	3,4-Dimethyl-N-[(E)-3-nitro-benzyl-idene]-1,2-oxazol-5-amine	Acta crystallographica. Section E, Structure reports online
21588416	20100731	N-(4-Chloro-benzyl-idene)-3,4-dimethyl-isoxazol-5-amine	Acta crystallographica. Section E, Structure reports online
21588377	20100721	N-(4-Bromo-benzyl-idene)-3,4-dimethyl-isoxazol-5-amine	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Isoxazoles

[1011398-65-4]
6-(4-(Difluoromethoxy)phenyl)-3-methylisoxazolo[5,4-b]pyridine-4-carboxylic acid
[618383-47-4]
3-(4-Methoxyphenyl)isoxazole-5-carboxylic acid
[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
[640291-92-5]
Ethyl 5-(4-fluorophenyl)isoxazole-3-carboxylate

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:	86.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.063662883
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	112.063662883
Rotatable Bond Count:	0
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8