1,3-Dimethylbarbital

Base Information

• Chemical Name: 1,3-Dimethylbarbital
• CAS No.: 714-59-0
• Molecular Formula: C10H16 N2 O3
• Molecular Weight: 212.249
• DSSTox Substance ID: DTXSID50221581
• Nikkaji Number: J105.164D
• Wikidata: Q83099418
• Mol file: 714-59-0.mol

Synonyms:1,3-dimethyl-5,5-diethylbarbituric acid;1,3-dimethylbarbital

Chemical Property of 1,3-Dimethylbarbital

Chemical Property:

• Vapor Pressure: 0.00498mmHg at 25°C
• Boiling Point: 275.8°C at 760 mmHg
• Flash Point: 104.7°C
• PSA: 57.69000
• Density: 1.107g/cm³
• LogP: 0.71900
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 212.11609238
• Heavy Atom Count: 15
• Complexity: 295

Purity/Quality:

99%min ^*data from raw suppliers

1,3-DIMETHYLBARBITAL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1(C(=O)N(C(=O)N(C1=O)C)C)CC

Technology Process of 1,3-Dimethylbarbital

There total 3 articles about 1,3-Dimethylbarbital 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: 88.0%

methanol (67-56-1) + Gemonil (50-11-3) → N,N'-dimethylbarbital (714-59-0) + 2-Amino-N',N'-dimethylisobutyramid (62983-26-0)

Guidance literature:

With morpholine; 3-dimethylamino-2,2-dimethyl-2H-azirine; Heating; 1) 1 d, 2) 2 d, 3) 6 d;

DOI:10.1002/hlca.19900730824

Reference yield:

1,3-dimethylbarbituric acid (769-42-6) + ethyl iodide (75-03-6) → 1,3-dimethyl-6-ethoxyuracil (93787-99-6) + 1,3-dimethyl-5-ethylpyrimidine-2,4,6-(1H,3H,5H)-trione (7391-61-9) + N,N'-dimethylbarbital (714-59-0)

Guidance literature:

With triethylamine; In chloroform; at 20 ℃; for 4h; Product distribution; Rate constant; further alkyl iodides;

Reference yield:

3-dimethylamino-2,2-dimethyl-2H-azirine (54856-83-6) → N,N'-dimethylbarbital (714-59-0) + 2-Amino-N',N'-dimethylisobutyramid (62983-26-0)

Guidance literature:

With morpholine; methanol; Gemonil; Yields of byproduct given; Heating; 1) 1 d, 2) 2 d, 3) 6 d;

DOI:10.1002/hlca.19900730824

upstream raw materials:

1,3-dimethylbarbituric acid

ethyl iodide

methanol

Gemonil

Refernces

• 1、 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.