3-Methylisoxazole-5-carbaldehyde

Base Information

• Chemical Name: 3-Methylisoxazole-5-carbaldehyde
• CAS No.: 70753-36-5
• Molecular Formula: C5H5NO2
• Molecular Weight: 111.1
• Hs Code.: 2934999090
• European Community (EC) Number: 809-716-5
• DSSTox Substance ID: DTXSID20441956
• Nikkaji Number: J1.184.373E
• Wikidata: Q82258980
• Mol file: 70753-36-5.mol

Synonyms:3-methylisoxazole-5-carbaldehyde;70753-36-5;3-methyl-1,2-oxazole-5-carbaldehyde;3-Methyl-isoxazole-5-carbaldehyde;5-ISOXAZOLECARBOXALDEHYDE, 3-METHYL-;3-Methyl-5-formyl-isoxazole;SCHEMBL1759953;3-methylisoxazol-5-carbaldehyde;5-Isoxazolecarboxaldehyde, 3-methyl- (6CI, 7CI, 9CI);DTXSID20441956;GEWPFPUABRRBPS-UHFFFAOYSA-N;MFCD09751673;AKOS005169211;AS-35973;3-methylisoxazole-5-carbaldehyde, AldrichCPR;A9311;BB 0258261;CS-0085332;FT-0682487;EN300-118332;J-512913;Z1079442828

Chemical Property of 3-Methylisoxazole-5-carbaldehyde

Chemical Property:

• Vapor Pressure: 0.124mmHg at 25°C
• Melting Point: 180-182 °C
• Refractive Index: 1.516
• Boiling Point: 218.759 °C at 760 mmHg
• PKA: -3.14±0.50(Predicted)
• Flash Point: 86.103 °C
• PSA: 43.10000
• Density: 1.19 g/cm³
• LogP: 0.79550
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 111.032028402
• Heavy Atom Count: 8
• Complexity: 94.4

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Statements: 43-50
• Safety Statements: 36/37-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NOC(=C1)C=O

Technology Process of 3-Methylisoxazole-5-carbaldehyde

There total 12 articles about 3-Methylisoxazole-5-carbaldehyde 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: 97.0%

3-methylisoxazole-5-carboxylic acid methyl ester (1004-96-2) → 3-methylisoxazole-5-carbaldehyde (70753-36-5)

Guidance literature:

With diisobutylaluminium hydride; In hexane; at -65 ℃; for 2h;

DOI:10.1016/S0040-4020(01)89692-7

Reference yield: 85.0%

3-methyl-5-isoxazolemethanol (14716-89-3) → 3-methylisoxazole-5-carbaldehyde (70753-36-5)

Guidance literature:

With sulfur trioxide pyridine complex; dimethyl sulfoxide; triethylamine; In dichloromethane; at 0 ℃; for 1h;

DOI:10.1016/S0022-328X(98)00665-2

Reference yield:

3-methyl-5-isoxazolemethanol (14716-89-3) → 3-methylisoxazole-5-carbaldehyde (70753-36-5) + 3-methyl-5-isoxazolecarboxylic acid (4857-42-5)

Guidance literature:

With potassium dichromate; sulfuric acid;

upstream raw materials:

3-methyl-5-isoxazolemethanol

5-dichloromethyl-3-methyl-isoxazole

acetohydroximoyl chloride

1,1-diethoxy-2,4-pentandione

Downstream raw materials:

5-acetyl-3-methylisoxazole

amino-(3-methyl-isoxazol-5-yl)-acetic acid

3-methyl-5-isoxazolecarboxylic acid

3-methyl-5-(2-methyloxazol-5-yl)isoxazole

Refernces

• 1、 -. "INTEGRASE INHIBITORS 3". Page/Page column 59. . Retrieved 2008/06/13.
• 2、 Broom,Elder,Hannan,Pons,O'Hanlon,Walker,Wilson,Woodall. "The chemistry of pseudomonic acid part 14. Synthesis and in vivo biological activity of heterocyclyl substituted oxazole derivatives". . p. 1336 - 1344. Retrieved 2007/10/02.