(5-Methyl-1,2,4-oxadiazol-3-yl)methanol

Base Information

• Chemical Name: (5-Methyl-1,2,4-oxadiazol-3-yl)methanol
• CAS No.: 25977-23-5
• Molecular Formula: C4H6N2O2
• Molecular Weight: 114.104
• Hs Code.: 2934999090
• European Community (EC) Number: 847-859-5
• DSSTox Substance ID: DTXSID70587999
• Wikidata: Q82480476
• Mol file: 25977-23-5.mol

Synonyms:(5-methyl-1,2,4-oxadiazol-3-yl)methanol;25977-23-5;(5-Methyl-[1,2,4]oxadiazol-3-yl)-methanol;1,2,4-OXADIAZOLE-3-METHANOL, 5-METHYL-;1,2,4-Oxadiazole-3-methanol,5-methyl-;SCHEMBL2288930;DTXSID70587999;QAMJOTCGJONJDI-UHFFFAOYSA-N;MFCD08059801;STK787828;AKOS005174520;AB43139;MCULE-2154639162;AS-47272;5-methyl-1,2,4-oxadiazol-3-yl-methanol;3-hydroxymethyl-5-methyl-1,2,4-oxadiazol;DB-028611;CS-0138283;EN300-64615;F13043;(5-methyl-1,2,4-oxadiazol-3-yl)methanol, AldrichCPR;Z431951982

Chemical Property of (5-Methyl-1,2,4-oxadiazol-3-yl)methanol

Chemical Property:

• Vapor Pressure: 0.013mmHg at 25°C
• Refractive Index: 1.497
• Boiling Point: 248.2 °C at 760 mmHg
• PKA: 12.07±0.10(Predicted)
• Flash Point: 103.9 °C
• PSA: 59.15000
• Density: 1.285 g/cm³
• LogP: -0.12970
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 114.042927438
• Heavy Atom Count: 8
• Complexity: 78.4

Purity/Quality:

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

(5-methyl-1,2,4-oxadiazol-3-yl)methanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC(=NO1)CO

Technology Process of (5-Methyl-1,2,4-oxadiazol-3-yl)methanol

There total 4 articles about (5-Methyl-1,2,4-oxadiazol-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: 34.2%

5-methyl-[1,2,4]oxadiazole-3-carboxylic acid ethyl ester (40699-38-5) → (5-methyl-1,2,4-oxadiazol-3-yl)methanol (25977-23-5)

Guidance literature:

With sodium tetrahydroborate; ethanol; at 20 ℃; Inert atmosphere;

Reference yield:

ethyl 2-chloro-2-(hydroxyimino)acetate (14337-43-0) → (5-methyl-1,2,4-oxadiazol-3-yl)methanol (25977-23-5)

Guidance literature:

ethyl 2-chloro-2-(hydroxyimino)acetate; With ammonia; In diethyl ether; at 0 ℃;

With pyridine; acetic anhydride; for 1h; Heating / reflux;

With sodium tetrahydroborate; In methanol;

Reference yield:

ethyl 2-oximinooxamate (1217428-98-2) + acetic anhydride (108-24-7) → (5-methyl-1,2,4-oxadiazol-3-yl)methanol (25977-23-5)

Guidance literature:

ethyl 2-oximinooxamate; acetic anhydride; With pyridine; for 1h; Heating / reflux;

With sodium tetrahydroborate; In methanol;

upstream raw materials:

ethyl 2-chloro-2-(hydroxyimino)acetate

ethyl 2-oximinooxamate

acetic anhydride

5-methyl-[1,2,4]oxadiazole-3-carboxylic acid ethyl ester

Downstream raw materials:

5-methyl-1,2,4-oxadiazole-3-carboxaldehyde

3-(bromomethyl)-5-methyl-1,2,4-oxadiazole

3-(chloromethyl)-5-methyl-1,2,4-oxadiazole

Refernces

• 1、 -. "1H-PYRAZOLO[4,3-B]PYRIDINES AS PDE1 INHIBITORS". Paragraph 0520-0521. . Retrieved 2019/07/10.
• 2、 -. "1H-PYRAZOLO[4,3-B]PYRIDINES AS PDE1 INHIBITORS". Page/Page column 102. . Retrieved 2018/09/25.