2,2-Dimethyl-1-(pyrimidin-5-yl)propan-1-one

Base Information

• Chemical Name: 2,2-Dimethyl-1-(pyrimidin-5-yl)propan-1-one
• CAS No.: 103686-53-9
• Molecular Formula: C₉H₁₂N₂O
• Molecular Weight: 164.207
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID30545797
• Wikidata: Q82423410
• Mol file: 103686-53-9.mol

Synonyms:2,2-Dimethyl-1-(pyrimidin-5-yl)propan-1-one;103686-53-9;2,2-dimethyl-1-pyrimidin-5-ylpropan-1-one;1-Propanone, 2,2-dimethyl-1-(5-pyrimidinyl)- (9CI);2,2-Dimethyl-1-(5-pyrimidinyl)-1-propanone;1-Propanone, 2,2-dimethyl-1-(5-pyrimidinyl)-;SCHEMBL1173742;DTXSID30545797;tert.-butyl 5-pyrimidinyl ketone;GXMMBUXEXIWEIJ-UHFFFAOYSA-N;AKOS011780156;SB56209;F18705

Chemical Property of 2,2-Dimethyl-1-(pyrimidin-5-yl)propan-1-one

Chemical Property:

• Boiling Point: 256.6±13.0 °C(Predicted)
• PKA: 1.19±0.10(Predicted)
• PSA: 42.85000
• Density: 1.045±0.06 g/cm3(Predicted)
• LogP: 1.70540
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 164.094963011
• Heavy Atom Count: 12
• Complexity: 166

Purity/Quality:

98%min ^*data from raw suppliers

2,2-Dimethyl-1-(pyrimidin-5-yl)propan-1-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)C1=CN=CN=C1

Technology Process of 2,2-Dimethyl-1-(pyrimidin-5-yl)propan-1-one

There total 8 articles about 2,2-Dimethyl-1-(pyrimidin-5-yl)propan-1-one 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:

C16H31N3(2+)*2F6P(1-) + formamidine (463-52-5) → 2,2-dimethyl-1-(pyrimid-5-yl)-propan-1-one (103686-53-9)

Guidance literature:

With sodium ethanolate; In acetonitrile; at 22 ℃; Inert atmosphere;

DOI:10.1021/acs.oprd.9b00130

Reference yield:

C16H31N3(2+)*2F6P(1-) + formamidine (463-52-5) → 2,2-dimethyl-1-(pyrimid-5-yl)-propan-1-one (103686-53-9) + C9H12N2O

Guidance literature:

With sodium ethanolate; In acetonitrile; at 80 ℃; Solvent; Temperature; Inert atmosphere;

DOI:10.1021/acs.oprd.9b00130

Reference yield:

3,3-dimethyl-butan-2-one (75-97-8) → 2,2-dimethyl-1-(pyrimid-5-yl)-propan-1-one (103686-53-9)

Guidance literature:

Multi-step reaction with 4 steps

1: titanium tetrachloride / Inert atmosphere

2: trichlorophosphate / Inert atmosphere

3: sodium hexaflorophosphate / Inert atmosphere

4: sodium ethanolate / acetonitrile / 22 °C / Inert atmosphere

With sodium hexaflorophosphate; sodium ethanolate; titanium tetrachloride; trichlorophosphate; In acetonitrile;

DOI:10.1021/acs.oprd.9b00130

upstream raw materials:

3,3-dimethyl-butan-2-one

1-(1-tert-butyl-vinyl)-pyrrolidine

formamidine

Downstream raw materials:

C₁₆H₁₉BrN₂OS