(5-Methylisoxazol-3-yl)methanol

Base Information

• Chemical Name: (5-Methylisoxazol-3-yl)methanol
• CAS No.: 35166-33-7
• Molecular Formula: C5H7NO2
• Molecular Weight: 113.116
• Hs Code.: 29349990
• European Community (EC) Number: 639-333-7
• DSSTox Substance ID: DTXSID80371447
• Nikkaji Number: J2.820.302K
• Wikidata: Q72492401
• ChEMBL ID: CHEMBL4589520
• Mol file: 35166-33-7.mol

Synonyms:(5-methylisoxazol-3-yl)methanol;35166-33-7;3-Hydroxymethyl-5-methylisoxazole;(5-methyl-1,2-oxazol-3-yl)methanol;(5-methyl-isoxazol-3-yl)-methanol;5-methylisoxazole-3-methanol;3-Isoxazolemethanol, 5-methyl-;(5-methyl-3-isoxazolyl)methanol;3-(hydroxymethyl)-5-methylisoxazole;MFCD00085129;5-methyl-3-isoxazolemethanol;SCHEMBL357108;CHEMBL4589520;DTXSID80371447;MDYHWQQHEWDJKR-UHFFFAOYSA-N;(5-methyl-isoxazol-3-yl)methanol;3-hydroxymethyl -5-methylisoxazole;BCP26585;STR09386;BBL104340;STK352901;TD8128;AKOS003673261;AM85740;CS-W013653;NG-0409;AC-24551;BP-10929;A6177;FT-0604829;EN300-160643;J-501602;F2161-0039;(5-Methyl-isoxazol-3-yl)-methanol;5-Methyl-3-isoxazolemethanol

Chemical Property of (5-Methylisoxazol-3-yl)methanol

Chemical Property:

• Vapor Pressure: 0.015mmHg at 25°C
• Refractive Index: 1.496
• Boiling Point: 246.105 °C at 760 mmHg
• PKA: 13.12±0.10(Predicted)
• Flash Point: 102.641 °C
• PSA: 46.26000
• Density: 1.184 g/cm³
• LogP: 0.47530
• Storage Temp.: 2-8°C
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 113.047678466
• Heavy Atom Count: 8
• Complexity: 76.8

Purity/Quality:

98%,99%, ^*data from raw suppliers

(5-Methylisoxazol-3-yl)methanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25-36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NO1)CO

Technology Process of (5-Methylisoxazol-3-yl)methanol

There total 9 articles about (5-Methylisoxazol-3-yl)methanol 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: 100.0%

ethyl 5-methylisoxazole-3-carboxylate (3209-72-1) → (5-methyl-isoxazol-3-yl)-methanol (35166-33-7)

Guidance literature:

With sodium tetrahydroborate; ethanol; at 0 - 20 ℃; for 16h;

Reference yield: 96.0%

methyl 5-methylisoxazole-3-carboxylate (19788-35-3) → (5-methyl-isoxazol-3-yl)-methanol (35166-33-7)

Guidance literature:

With sodium tetrahydroborate; In ethanol; at 0 - 20 ℃; for 3.5h;

DOI:10.1021/ja5064857

Reference yield: 82.0%

3-(2-Methoxy-ethoxymethoxymethyl)-5-methyl-isoxazole → (5-methyl-isoxazol-3-yl)-methanol (35166-33-7)

Guidance literature:

With hydrogenchloride; zinc(II) chloride; In diethyl ether; for 20h; Product distribution; other MEM ethers; other zinc halides and(or) inorganic halides and ammonium salts systems; also with lithium tetrahalozincates; other solvents; var. reaction times;

DOI:10.1016/S0040-4020(96)00930-1

upstream raw materials:

5-methyl-3(2H)-furanone

ethyl 5-methylisoxazole-3-carboxylate

ethyl 2,4-diketopentanoate

methyl 5-methylisoxazole-3-carboxylate

Downstream raw materials:

5-methyl-isoxazole-3-carbaldehyde

5-methylisoxazole 3-carboxylic acid

methanesulfonic acid 5-methyl-isoxazol-3-ylmethyl ester

<<3-<5-<3-<2,6-dimethyl-4-<3-(5-methyl-1,2,4-oxaadiazolyl)>phenoxy>propyl>isoxazolyl>>methoxy>dimethyl(dimethylethyl)silane

Refernces

• 1、 -. "SUBSTITUTED XANTHINES AND METHODS OF USE THEREOF". Page/Page column 392. . Retrieved 2014/09/29.
• 2、 -. "HETEROARYL COMPOUNDS AS PDE10A INHIBITORS". Page/Page column 40. . Retrieved 2011/11/06.