4,5-Dimethylisoxazol-3-amine

Base Information

• Chemical Name: 4,5-Dimethylisoxazol-3-amine
• CAS No.: 13999-39-8
• Molecular Formula: C5H8N2O
• Molecular Weight: 112.131
• Hs Code.: 2934999090
• European Community (EC) Number: 237-802-7
• DSSTox Substance ID: DTXSID60161207
• Nikkaji Number: J81.704J
• Wikidata: Q72470759
• Mol file: 13999-39-8.mol

Synonyms:3-Amino-4,5-Dimethylisoxazole;13999-39-8;4,5-Dimethylisoxazol-3-amine;3-Amino-4,5-dimethyl isoxazole;4,5-dimethyl-3-isoxazolamine;dimethyl-1,2-oxazol-3-amine;4,5-dimethyl-1,2-oxazol-3-amine;3-Isoxazolamine, 4,5-dimethyl-;EINECS 237-802-7;MFCD03411577;SCHEMBL1030891;4,5-dimethyl-isoxazol-3-ylamine;DTXSID60161207;CS-D0788;AKOS006277522;GS-3622;AC-25136;SY018148;4,5-Dimethylisoxazol-3-amine, AldrichCPR;A3019;AM20080299;FT-0645806;EN300-222953;W-108210;Z1198162059;4,5-dimethylisoxazol-3-amine;3-Amino-4,5-dimethylisoxazole

Chemical Property of 4,5-Dimethylisoxazol-3-amine

Chemical Property:

• Appearance/Colour: Off-white to beige crystalline powder
• Vapor Pressure: 0.022mmHg at 25°C
• Melting Point: 115-117 °C
• Refractive Index: 1.521
• Boiling Point: 249.974 °C at 760 mmHg
• PKA: 2.26±0.10(Predicted)
• Flash Point: 104.981 °C
• PSA: 52.05000
• Density: 1.118 g/cm³
• LogP: 1.45480
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 112.063662883
• Heavy Atom Count: 8
• Complexity: 86.5

Purity/Quality:

98.50% ^*data from raw suppliers

4,5-Dimethyl-3-isoxazolamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(ON=C1N)C
• Uses: 3-Amino-4,5-Dimethylisoxazole is an isoxazole derivative used in the preparation of a varitey of biologically active compounds such as selective ETA receptor antagonists. 4,5-Dimethyl-3-isoxazolamine is an isoxazole derivative used in the preparation of a varitey of biologically active compounds such as selective ETA receptor antagonists.

Technology Process of 4,5-Dimethylisoxazol-3-amine

There total 4 articles about 4,5-Dimethylisoxazol-3-amine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 62.0%

2,3-dibromo-2-methylbutanenitrile (85554-83-2) → 4,5-dimethyl-1,2-oxazol-3-amine (13999-39-8)

Guidance literature:

With acetylhydroxamic acid; sodium methylate; In methanol; at 64 ℃; for 18h; Inert atmosphere;

DOI:10.1021/op060239l

Reference yield:

DIV01389 (174078-98-9) → 4,5-dimethyl-1,2-oxazol-3-amine (13999-39-8)

Guidance literature:

With trifluoroacetic acid; at 20 ℃;

DOI:10.1016/S0960-894X(00)00366-8

Reference yield:

2-(β-ethylenedioxyaceto)propionamideoxime (474713-25-2) → 4,5-dimethyl-1,2-oxazol-3-amine (13999-39-8)

Guidance literature:

2-(β-ethylenedioxyaceto)propionamideoxime; With propan-1-ol; sulfuric acid; at 10 - 20 ℃; for 4h; Heating / reflux;

With sodium hydrogencarbonate; In water; ethyl acetate; Product distribution / selectivity;

upstream raw materials:

DIV₀₁₃₈₉

2-(β-ethylenedioxyaceto)propionamideoxime

2,3-dibromo-2-methylbutanenitrile

Downstream raw materials:

N-(4,5-dimethyl-3-isoxazolyl)-2-bromobenzenesulfonamide

Isosulfafurazole

4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-N-(4,5-dimethyl-3-isoxazolyl)-2'-(ethoxymethyl) [1,1'-biphenyl]-2-sulfonamide

phenyl (4,5-dimethylisoxazol-3-yl)carbamate

Refernces

• 1、 -. "NOVEL DUAL ACTION RECEPTORS ANTAGONISTS (DARA) AT THE AT1 AND ETA RECEPTORS". Page/Page column 35-36; 46-47; 57; 67-68; 75; 85; 93; 104-105; 115. . Retrieved 2010/11/28.