Barbituric acid, 1,3-dimethyl-5-isopropyl-

Base Information

• Chemical Name: Barbituric acid, 1,3-dimethyl-5-isopropyl-
• CAS No.: 7358-62-5
• Molecular Formula: C9H14N2O3
• Molecular Weight: 198.222
• NSC Number: 120743
• UNII: V3GHU1M5CT
• DSSTox Substance ID: DTXSID40223776
• Nikkaji Number: J54.571F
• Wikidata: Q83102270
• Mol file: 7358-62-5.mol

Synonyms:1,3-Dimethyl-5-isopropylbarbituric acid;7358-62-5;BARBITURIC ACID, 1,3-DIMETHYL-5-ISOPROPYL-;V3GHU1M5CT;NSC 120743;BRN 0182800;2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-(1-methylethyl)-;NSC-120743;NSC120743;UNII-V3GHU1M5CT;DTXSID40223776;1,3-dimethyl-5-isopropyl-barbiturate;Barbituric acid,3-dimethyl-5-isopropyl-;LS-24226;BARBITURIC ACID, 5-ISOPROPYL-1,3-DIMETHYL-;2,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-(1-methylethyl)-;1,3-DIMETHYL-5-(1-METHYLETHYL)-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE

Chemical Property of Barbituric acid, 1,3-dimethyl-5-isopropyl-

Chemical Property:

• Vapor Pressure: 0.00973mmHg at 25°C
• Melting Point: 108.5-109.5 °C
• Boiling Point: 264.4°C at 760 mmHg
• PKA: 5.11±0.50(Predicted)
• Flash Point: 102.7°C
• PSA: 57.69000
• Density: 1.164g/cm³
• LogP: 0.18480
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 198.10044231
• Heavy Atom Count: 14
• Complexity: 274

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1C(=O)N(C(=O)N(C1=O)C)C

Technology Process of Barbituric acid, 1,3-dimethyl-5-isopropyl-

There total 7 articles about Barbituric acid, 1,3-dimethyl-5-isopropyl- 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: 97.0%

1,3-dimethylbarbituric acid (769-42-6) + acetone (67-64-1) → 1,3-dimethyl-5-isopropylbarbituric acid (7358-62-5)

Guidance literature:

With sulfuric acid; hydrogen; platinum on carbon; In acetic acid; under 2585.74 Torr;

DOI:10.1016/S0040-4039(01)00621-9

Reference yield: 92.0%

1,3-dimethylbarbituric acid (769-42-6) + acetone (67-64-1) → di-isopropyl ether (108-20-3) + 1,3-dimethyl-5-isopropylbarbituric acid (7358-62-5) + isopropyl alcohol (67-63-0,8013-70-5)

Guidance literature:

1,3-dimethylbarbituric acid; acetone;

With sulfuric acid; hydrogen; platinum on activated charcoal; In water; for 48h; under 3878.61 Torr;

DOI:10.1016/S0040-4039(03)00111-4

Reference yield: 90.0%

1,3-dimethylbarbituric acid (769-42-6) + isopropyl alcohol (67-63-0,8013-70-5) → 1,3-dimethyl-5-isopropylbarbituric acid (7358-62-5)

Guidance literature:

With C₉H₁₄B₁₀ClFeNS; In toluene; at 20 ℃; for 3.33333h;

upstream raw materials:

isopropylmalonic acid

N,N'-Dimethylurea

2-iodo-propane

1,3-dimethylbarbituric acid

Refernces

• 1、 Jursic, Branko S.,Stevens, Edwin D.. "Mono C-alkylation and mono C-benzylation of barbituric acids through zinc/acid reduction of acyl, benzylidene, and alkylidene barbiturate intermediates". . p. 2203 - 2210. Retrieved 2007/10/03.
• 2、 Krasnov, K. A.,Slesarev, V. I.,Artem'eva, Z. L.. "ALKYLATION OF 1,3-DIMETHYLBARBITURIC ACID BY ALKYL IODIDES". . p. 1402 - 1405. Retrieved 2007/10/02.