tert-Butyl (4,5-dimethylisoxazol-3-yl)carbamate

Base Information

• Chemical Name: tert-Butyl (4,5-dimethylisoxazol-3-yl)carbamate
• CAS No.: 174078-98-9
• Molecular Formula: C10H16 N2 O3
• Molecular Weight: 212.249
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20571348
• Nikkaji Number: J730.203G
• Wikidata: Q82459417
• Mol file: 174078-98-9.mol

Synonyms:174078-98-9;tert-Butyl (4,5-dimethylisoxazol-3-yl)carbamate;tert-butyl N-(4,5-dimethyl-1,2-oxazol-3-yl)carbamate;Carbamic acid, N-(4,5-dimethyl-3-isoxazolyl)-, 1,1-dimethylethyl ester;Carbamic acid, (4,5-dimethyl-3-isoxazolyl)-, 1,1-dimethylethyl ester (9CI);tert-butyl 4,5-dimethylisoxazol-3-ylcarbamate;SCHEMBL3175510;tert-Butyl (4,5-dimethyl-1,2-oxazol-3-yl)carbamate;DTXSID20571348;PLQFNMSPAPPXFW-UHFFFAOYSA-N;AC-27128;F76821;tert-Butyl(4,5-dimethylisoxazol-3-yl)carbamate;(4,5-dimethyl-isoxazol-3-yl) carbamic acid tert-butyl ester

Chemical Property of tert-Butyl (4,5-dimethylisoxazol-3-yl)carbamate

Chemical Property:

• Refractive Index: 1.513
• Boiling Point: 271.6±40.0 °C(Predicted)
• PKA: 12.22±0.70(Predicted)
• PSA: 67.59000
• Density: 1.134±0.06 g/cm3(Predicted)
• LogP: 2.06030
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 212.11609238
• Heavy Atom Count: 15
• Complexity: 237

Purity/Quality:

97% ^*data from raw suppliers

tert-Butyl(4,5-dimethylisoxazol-3-yl)carbamate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(ON=C1NC(=O)OC(C)(C)C)C

Technology Process of tert-Butyl (4,5-dimethylisoxazol-3-yl)carbamate

There total 4 articles about tert-Butyl (4,5-dimethylisoxazol-3-yl)carbamate 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:

tert-butyl (5-methylisoxazol-3-yl)carbamate (97517-66-3) + methyl iodide (74-88-4) → DIV01389 (174078-98-9)

Guidance literature:

tert-butyl (5-methylisoxazol-3-yl)carbamate; With n-butyllithium; In tetrahydrofuran; at -78 - 20 ℃;

methyl iodide; In tetrahydrofuran; at -78 ℃;

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

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) → DIV01389 (174078-98-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 2.) aq. NaOH / 1.) pyridine, room temp., 2.) MeOH

2: n-BuLi / tetrahydrofuran / from -78 deg C up to 25 deg C

3: tetrahydrofuran / 25 °C / also with other electrophiles

With sodium hydroxide; n-butyllithium; In tetrahydrofuran;

DOI:10.1016/0040-4039(96)00476-5

Reference yield:

tert-butyl (5-methylisoxazol-3-yl)carbamate (97517-66-3) → DIV01389 (174078-98-9)

Guidance literature:

Multi-step reaction with 2 steps

1: n-BuLi / tetrahydrofuran / from -78 deg C up to 25 deg C

2: tetrahydrofuran / 25 °C / also with other electrophiles

With n-butyllithium; In tetrahydrofuran;

DOI:10.1016/0040-4039(96)00476-5

upstream raw materials:

methyl iodide

tert-butyl (5-methylisoxazol-3-yl)carbamate

di-tert-butyl dicarbonate

Downstream raw materials:

4,5-dimethyl-3-isoxazolamine hydrochloride

Isosulfafurazole

3-(N⁴-Acetylsulfanilamino)-4,5-dimethylisoxazol

4,5-dimethyl-1,2-oxazol-3-amine