5-Isopropylbarbituric acid

Base Information

• Chemical Name: 5-Isopropylbarbituric acid
• CAS No.: 7391-69-7
• Molecular Formula: C7H10N2O3
• Molecular Weight: 170.168
• Hs Code.: 2933540000
• European Community (EC) Number: 230-982-8
• NSC Number: 66909
• DSSTox Substance ID: DTXSID60878949
• Nikkaji Number: J27.888B
• Wikidata: Q82860969
• Mol file: 7391-69-7.mol

Synonyms:5-Isopropylbarbituric acid;7391-69-7;5-isopropyl barbituric acid;Isopropylbarbituric acid;2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-;5-isopropylpyrimidine-2,4,6(1h,3h,5h)-trione;5-propan-2-yl-1,3-diazinane-2,4,6-trione;Barbituric acid, 5-isopropyl-;EINECS 230-982-8;MFCD00051832;SCHEMBL642543;BARBITURIC ACID, 5-IPR;DTXSID60878949;NSC66909;NSC 66909;NSC-66909;AKOS017343049;5-Isopropylbarbituric acid, AldrichCPR;E83573;5-(propan-2-yl)-1,3-diazinane-2,4,6-trione;2,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-;5-(1-methylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione;3-AMINO-3-[5-(2-CHLOROPHENYL)-FURAN-2-YL]-PROPIONICACID

Chemical Property of 5-Isopropylbarbituric acid

Chemical Property:

• Melting Point: 213-216oC
• Refractive Index: 1.4880 (estimate)
• Boiling Point: 299.79°C (rough estimate)
• PKA: pK1:4.907(＋1) (25°C)
• PSA: 75.27000
• Density: 1.214g/cm³
• LogP: 0.28220
• Water Solubility.: 5.925g/L(20 oC)
• XLogP3: 0
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 170.06914219
• Heavy Atom Count: 12
• Complexity: 227

Purity/Quality:

99%, ^*data from raw suppliers

5-Isopropylbarbituric acid AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 149805
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1C(=O)NC(=O)NC1=O

Technology Process of 5-Isopropylbarbituric acid

There total 12 articles about 5-Isopropylbarbituric acid 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: 98.0%

BARBITURIC ACID (67-52-7,944357-77-1) + acetone (67-64-1) → 5-isopropylbarbituric acid (7391-69-7)

Guidance literature:

With hydrogen; platinum on activated charcoal; In methanol; for 20h; under 2585.74 Torr;

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

Reference yield: 76.0%

diethyl isopropylmalonate (759-36-4) + urea (57-13-6) → 5-isopropylbarbituric acid (7391-69-7)

Guidance literature:

diethyl isopropylmalonate; With sodium methylate; In methanol; for 0.5h; Reflux;

urea; In methanol; for 10h; Reflux;

DOI:10.3390/molecules16064764

Reference yield: 69.0%

diethyl isopropylmalonate (759-36-4) + methanolic sodium methoxide → 5-isopropylbarbituric acid (7391-69-7)

Guidance literature:

With urea; In methanol; water;

upstream raw materials:

diethyl isopropylmalonate

BARBITURIC ACID

acetone

urea

Downstream raw materials:

1-(3-O-acetyl-5-O-benzoyl-2-deoxy-2-fluoro-D-arabinofuranosyl)-5-isopropyluracil

2,4,6-trichloro-5-isopropylpyrimidine

6-[4-(2-methoxyphenyl)-1-piperazinyl]-5-isopropyluracil

6-(4-phenyl-1-piperazinyl)-5-isopropyluracil

Refernces

• 1、 -. "N-HYDROXYLAMINO-BARBITURIC ACID DERIVATIVES AS NITROXYL DONORS". Page/Page column 142-145. . Retrieved 2015/12/17.
• 2、 -. "PROCESSES FOR PREPARING HIV REVERSE TRANSCRIPTASE INHIBITORS". Page/Page column 13-14. . Retrieved 2009/07/10.