5,5-Dibromobarbituric acid

Base Information

• Chemical Name: 5,5-Dibromobarbituric acid
• CAS No.: 511-67-1
• Molecular Formula: C4H2Br2N2O3
• Molecular Weight: 285.879
• Hs Code.: 2933540000
• European Community (EC) Number: 208-131-7
• NSC Number: 6206
• UNII: U99FBF9695
• DSSTox Substance ID: DTXSID20199107
• Nikkaji Number: J4.506C
• Wikidata: Q72463808
• Mol file: 511-67-1.mol

Synonyms:5,5-Dibromobarbituric acid;511-67-1;5,5-dibromo-1,3-diazinane-2,4,6-trione;5,5-dibromopyrimidine-2,4,6(1h,3h,5h)-trione;Dibromin;U99FBF9695;NSC-6206;EINECS 208-131-7;2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dibromo-;C4H2Br2N2O3;Dibrombarbitursaure;NSC6206;dibromobarbituric acid;Barbituric acid,5-dibromo-;5,5-Dibromo-2,4,6(1H,3H,5H)-pyrimidinetrione;SCHEMBL472532;UNII-U99FBF9695;C4-H2-Br2-N2-O3;DTXSID20199107;5,5-Dibromobarbituric acid, 97%;BCP00158;NSC 6206;MFCD00010595;AKOS015834978;5,5-Dibromo-pyrimidine-2,4,6-trione;AS-31016;A7562;CS-0182886;2,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dibromo-;J-516471;J-802148

Chemical Property of 5,5-Dibromobarbituric acid

Chemical Property:

• Melting Point: 240-242 °C(lit.)
• Refractive Index: 1.63
• PKA: pKa 5.68±0.02(H2O t=25.0±0.02 I=0.00)(Approximate)
• PSA: 75.27000
• Density: 2.482 g/cm³
• LogP: 0.49610
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 285.84117
• Heavy Atom Count: 11
• Complexity: 228

Purity/Quality:

98%,99%, ^*data from raw suppliers

5,5-Dibromobarbituric acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1(=O)C(C(=O)NC(=O)N1)(Br)Br
• Uses: 5,5-Dibromobarbituric acid was used in the synthesis of condensed pteridine system by undergoing condensation with 4,5-diamino-pyrimidines in the presence of pyridine.

Technology Process of 5,5-Dibromobarbituric acid

There total 18 articles about 5,5-Dibromobarbituric 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: 96.0%

BARBITURIC ACID (67-52-7,944357-77-1) → 5,5-dibromobarbituric acid (511-67-1)

Guidance literature:

With oxone; sodium bromide; at 20 ℃; for 0.333333h; Neat (no solvent); Mechanical ball milling;

DOI:10.1039/c2gc16606b

Reference yield:

→ 5,5-dibromobarbituric acid (511-67-1)

Guidance literature:

With nitric acid; at 20 ℃;

Reference yield:

→ 5,5-dibromobarbituric acid (511-67-1)

Guidance literature:

With water; bromine; at 100 ℃; im Rohr;

upstream raw materials:

BARBITURIC ACID

violuric acid

[5,5']bipyrimidinyl-2,4,6,2',4',6'-hexaone

methanol

Downstream raw materials:

1,3,6,8-tetrahydro-2,4,5,7-pyrimido<5,4-g>pteridinetetrone

4-bromo-N,N-dimethylaniline

5-bromobarbituric acid

bromo-1 methoxy-2 cyclohexane

Refernces

• 1、 Laraia, Luca,Olsen, Asger Hegelund,Whitmarsh-Everiss, Thomas. "Identification of Inhibitors of Cholesterol Transport Proteins Through the Synthesis of a Diverse, Sterol-Inspired Compound Collection". supporting information. p. 26755 - 26761. Retrieved 2021/11/17.
• 2、 Wang, Guan-Wu,Gao, Jie. "Solvent-free bromination reactions with sodium bromide and oxone promoted by mechanical milling". experimental part. p. 1125 - 1131. Retrieved 2012/06/04.