Pyrimidine, 2-(1,1-dimethylethyl)-

Base Information

• Chemical Name: Pyrimidine, 2-(1,1-dimethylethyl)-
• CAS No.: 61319-99-1
• Molecular Formula: C8H12 N2
• Molecular Weight: 136.197
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID1073579
• Nikkaji Number: J470.162C
• Wikidata: Q82002023
• Mol file: 61319-99-1.mol

Synonyms:2-tert-butylpyrimidine;Pyrimidine, 2-(1,1-dimethylethyl)-;2-t-Butylpyrimidine;61319-99-1;2-(1,1-Dimethylethyl)pyrimidine;2-tert.butyl-pyrimidine;SCHEMBL179267;DTXSID1073579;PXEJBTJCBLQUKS-UHFFFAOYSA-N;AKOS006272277

Chemical Property of Pyrimidine, 2-(1,1-dimethylethyl)-

Chemical Property:

• Vapor Pressure: 1.68mmHg at 25°C
• Boiling Point: 173.6°C at 760 mmHg
• Flash Point: 41.4°C
• PSA: 25.78000
• Density: 0.955g/cm³
• LogP: 1.77410
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 136.100048391
• Heavy Atom Count: 10
• Complexity: 98.3

Purity/Quality:

99% ^*data from raw suppliers

2-(1,1-DIMETHYLETHYL)PYRIMIDINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Moderately toxic by ingestion and skin contact. A mild skin irritant.
• Hazard Codes: Moderately toxic by ingestion and skin contact. A mild skin irritant.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=NC=CC=N1

Technology Process of Pyrimidine, 2-(1,1-dimethylethyl)-

There total 4 articles about Pyrimidine, 2-(1,1-dimethylethyl)- 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: 58.0%

5-Bromo-2-(1,1-dimethylethyl)pyrimidine (85929-94-8) → 2-(1,1-dimethyl-ethyl)-5-hydroxypyrimidine (85929-96-0) + 2-t-butyl-5-methoxypyrimidine (85929-95-9) + 2-tert-butylpyrimidine (61319-99-1)

Guidance literature:

With sodium methylate; In methanol; at 150 ℃; for 12h; Product distribution; Mechanism; other temperatures; addition of various inhibitors; other halogenopyrimidine;

Reference yield:

Trimethylenediamine (109-76-2,54018-94-9) + Trimethylacetic acid (75-98-9) → 2,2-dimethylpropionamide (754-10-9) + N-ethyl-2,2-dimethylpropanamide (14278-29-6) + 2-tert-butyl-1,4,5,6-tetrahydropyrimidine (92328-13-7) + 2-tert-butylpyrimidine (61319-99-1)

Guidance literature:

aluminum oxide; palladium/alumina; for 91.3h; Further byproducts given. Title compound not separated from byproducts; 1) 275 deg C, 2) 320 deg C;

DOI:10.1021/jo00036a031

Reference yield:

Trimethylenediamine (109-76-2,54018-94-9) + Trimethylacetic acid (75-98-9) → 2,2-dimethylpropionamide (754-10-9) + N-ethyl-2,2-dimethylpropanamide (14278-29-6) + N,N'-(propane-1,3-diyl)bis(2,2-dimethylpropanamide) (93667-57-3) + 2-tert-butyl-1,4,5,6-tetrahydropyrimidine (92328-13-7) + 2-tert-butylpyrimidine (61319-99-1)

Guidance literature:

aluminum oxide; palladium/alumina; at 275 - 320 ℃; for 91.3h; Mechanism; Product distribution; other acid, other catalyst, other conditions;

DOI:10.1021/jo00036a031

upstream raw materials:

5-chloro-2-(1,1-dimethylethyl)pyrimidine

5-Bromo-2-(1,1-dimethylethyl)pyrimidine

Trimethylenediamine

Trimethylacetic acid

Downstream raw materials:

2-t-butyl-3,4-dihydro-4-oxopyrimidine

2-(1,1-dimethyl-ethyl)-5-hydroxypyrimidine

2-(tert-butyl)pyrimidin-4-amine