3-Amino-5-methylisoxazole

Base Information

• Chemical Name: 3-Amino-5-methylisoxazole
• CAS No.: 1072-67-9
• Deprecated CAS: 1195418-99-5
• Molecular Formula: C4H6N2O
• Molecular Weight: 98.1044
• Hs Code.: 29349990
• European Community (EC) Number: 214-013-6
• NSC Number: 159134
• UNII: G54MJS11L9
• DSSTox Substance ID: DTXSID9021631
• Nikkaji Number: J80.140B
• Wikidata: Q27278772
• Metabolomics Workbench ID: 130612
• ChEMBL ID: CHEMBL3183354
• Mol file: 1072-67-9.mol

Synonyms:3-amino-5-methylisoxazole;3A5MI cpd

Chemical Property of 3-Amino-5-methylisoxazole

Chemical Property:

• Appearance/Colour: slightly yellow flakes
• Vapor Pressure: 0.0487mmHg at 25°C
• Melting Point: 59-63 °C
• Refractive Index: 1.524
• Boiling Point: 235.9 °C at 760 mmHg
• PKA: 2.40±0.10(Predicted)
• Flash Point: 96.5 °C
• PSA: 52.05000
• Density: 1.167 g/cm³
• LogP: 1.14640
• Storage Temp.: Refrigerator
• Solubility.: soluble
• Water Solubility.: soluble
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 98.048012819
• Heavy Atom Count: 7
• Complexity: 66.7

Purity/Quality:

98% ^*data from raw suppliers

3-Amino-5-methylisoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: Xi-F,Xi,F,Xn
• Statements: 5-36/37/38-11-36/37/38/5-20/21/22
• Safety Statements: 22-24/25-47-37/39-26-16-26/37/39/47-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Other Nitrogen Compounds
• Canonical SMILES: CC1=CC(=NO1)N
• Uses: Sulfamethoxazole (SMX) (S699086) Impurity. A degradation product in water by a bioluminescence method during application of the electro-Fenton treatment. 3-Amino-5-methylisoxazole was used in synthesis of:naphtho[1,2-e][1,3]oxazinesseries of 1-aryl-4-methyl-3,6-bis-(5-methylisoxazol-3-yl)-2-thioxo-2,3,6,10b-tetrahydro-1H-pyrimido[5,4-c]quinolin-5-ones, having potential mosquito larvicidal activityhydroxylamines of sulfadiazine and sulfamethoxazole

Technology Process of 3-Amino-5-methylisoxazole

There total 16 articles about 3-Amino-5-methylisoxazole 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: 85.2%

→ 5-methylisoxazol-3-ylamine (1072-67-9)

Guidance literature:

Reference yield: 80.0%

C11H13N3O2S → 5-methylisoxazol-3-ylamine (1072-67-9)

Guidance literature:

C₁₁H₁₃N₃O₂S; With hydroxylamine hydrochloride; potassium carbonate; In water; at 85 ℃; for 2h;

With hydrogenchloride; In water; for 1h;

Reference yield: 77.0%

3-hydroxybutanenitrile (4368-06-3) → 5-methylisoxazol-3-ylamine (1072-67-9)

Guidance literature:

3-hydroxybutanenitrile; With hydroxylamine hydrochloride; potassium carbonate; In water; at 20 - 60 ℃; for 3h;

With iron(III) chloride; In toluene; Reagent/catalyst; Temperature; Reflux;

upstream raw materials:

(5-methyl-isoxazol-3-yl)-carbamic acid benzyl ester

(5-methyl-isoxazol-3-yl)-carbamic acid ethyl ester

but-2-enenitrile

(Z)-4-(5-Methyl-isoxazol-3-ylamino)-pent-3-en-2-one

Downstream raw materials:

3-(2-hydroxy-8-chlorobenzylideneamino)-5-methylisoxazole

4-bromo-2-[(5-methyl-3-isoxazolyl)imino]methylphenol

sulfamethoxazole

N-{4-[(6,7-Dimethoxy-4-quinazolinyl)oxy]-phenyl}-N'-(5-methyl-3-isoxazolyl)urea

Refernces

• 1、 Wang, Chao,Xue, Yao,Wang, Peifang,Ao, Yanhui. "Effects of water environmental factors on the photocatalytic degradation of sulfamethoxazole by AgI/UiO-66 composite under visible light irradiation". . p. 314 - 322. Retrieved 2018.
• 2、 Xu, Jing,Chen, Juan,Ao, Yanhui,Wang, Peifang. "0D/1D AgI/MoO3 Z-scheme heterojunction photocatalyst: Highly efficient visible-light-driven photocatalyst for sulfamethoxazole degradation". supporting information. p. 3226 - 3230. Retrieved 2021/05/29.
• 3、 Fu, Yongsheng,Liu, Yiqing,Wang, Guangsheng,Wang, Hongbin,Wang, Shixiang. "A simple Fe3+/bisulfite system for rapid degradation of sulfamethoxazole". . p. 30162 - 30168. Retrieved 2020/09/03.