2-Tert-butyl-4,6-dihydroxypyrimidine

Base Information

• Chemical Name: 2-Tert-butyl-4,6-dihydroxypyrimidine
• CAS No.: 18378-79-5
• Molecular Formula: C₈H₁₂N₂O₂
• Molecular Weight: 168.195
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID40355788
• Wikidata: Q82134829
• Mol file: 18378-79-5.mol

Synonyms:18378-79-5;2-TERT-BUTYL-4,6-DIHYDROXYPYRIMIDINE;2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one;2-(tert-butyl)pyrimidine-4,6-diol;SCHEMBL1221655;4(3H)-Pyrimidinone,2-(1,1-dimethylethyl)-6-hydroxy-;SCHEMBL21324846;DTXSID40355788;2-(tert-Butyl)-4,6-pyrimidinediol;AKOS012922321;AKOS015909237;CS-0432823;FT-0617253;2-(tert-Butyl)-6-hydroxypyrimidin-4(3H)-one

Chemical Property of 2-Tert-butyl-4,6-dihydroxypyrimidine

Chemical Property:

• Vapor Pressure: 0.000317mmHg at 25°C
• Boiling Point: 311oC at 760 mmHg
• Flash Point: 141.9oC
• PSA: 66.24000
• Density: 1.2g/cm3
• LogP: 1.18530
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 168.089877630
• Heavy Atom Count: 12
• Complexity: 271

Purity/Quality:

98%Min ^*data from raw suppliers

2-TERT-BUTYL-4,6-DIHYDROXYPYRIMIDINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Tert-butyl-4,6-dihydroxypyrimidine

There total 2 articles about 2-Tert-butyl-4,6-dihydroxypyrimidine 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:

pivalamidine hydrochloride (18202-73-8) + malonic acid dimethyl ester (108-59-8) → 4,6-dihydroxy-2-tert-butyl-pyrimidine (18378-79-5)

Guidance literature:

pivalamidine hydrochloride; With sodium methylate; In methanol; for 0.25h;

malonic acid dimethyl ester; In ethanol; at 20 ℃; for 19h; Reflux;

DOI:10.1021/jm8005959

Reference yield:

→ 4,6-dihydroxy-2-tert-butyl-pyrimidine (18378-79-5)

Guidance literature:

gemaess Vorschr.: Henze. Mc Pherson, J. Org. Chem. 18 <1953>, 653.;

Reference yield:

4,6-dihydroxy-2-tert-butyl-pyrimidine (18378-79-5) → 2-tert-butyl-4,6-dichloropyrimidine (1044771-51-8)

Guidance literature:

With trichlorophosphate; for 5h; Reflux;

DOI:10.1021/jm8005959

upstream raw materials:

pivalamidine hydrochloride

malonic acid dimethyl ester

Downstream raw materials:

2-tert-butyl-4,6-dichloropyrimidine

Refernces

• 1、 Altenbach, Robert J.,Adair, Ronald M.,Bettencourt, Brian M.,Black, Lawrence A.,Fix-Stenzel, Shannon R.,Gopalakrishnan, Sujatha M.,Hsieh, Gin C.,Liu, Huaqing,Marsh, Kennan C.,McPherson, Michael J.,Milicic, Ivan,Miller, Thomas R.,Vortherms, Timothy A.,Warrior, Usha,Wetter, Jill M.,Wishart, Neil,Witte, David G.,Honore, Prisca,Esbenshade, Timothy A.,Hancock, Arthur A.,Brioni, Jorge D.,Cowart, Marlon D.. "Structure-activity studies on a series of a 2-aminopyrimidine-containing histamine H4 receptor ligands". supporting information; experimental part. p. 6571 - 6580. Retrieved 2009/11/30.