5-Bromo-6-azauracil

Base Information

• Chemical Name: 5-Bromo-6-azauracil
• CAS No.: 4956-05-2
• Molecular Formula: C3H2 Br N3 O2
• Molecular Weight: 191.972
• Hs Code.: 2933699090
• European Community (EC) Number: 661-503-4
• DSSTox Substance ID: DTXSID70197835
• Nikkaji Number: J1.137.325I
• Wikidata: Q72451443
• Mol file: 4956-05-2.mol

Synonyms:5-bromo-6-azauracil;6-bromo-1,2,4-triazine-3,5(2H,4H)dione

Chemical Property of 5-Bromo-6-azauracil

Chemical Property:

• Melting Point: 232-234 °C
• PKA: 6.11±0.40(Predicted)
• PSA: 78.61000
• Density: 2.61 g/cm³
• LogP: -0.77930
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 190.93304
• Heavy Atom Count: 9
• Complexity: 199

Purity/Quality:

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

5-Bromo-6-azauracil ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(=O)C(=NNC(=O)N1)Br

Technology Process of 5-Bromo-6-azauracil

There total 3 articles about 5-Bromo-6-azauracil 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: 93.0%

6-azauracil (461-89-2) → 6-bromo-1,2,4-triazine-3,5(2H,4H)-dione (4956-05-2)

Guidance literature:

With water; bromine; at 60 ℃; for 10h;

Reference yield:

→ 6-bromo-1,2,4-triazine-3,5(2H,4H)-dione (4956-05-2)

Guidance literature:

DOI:10.1021/jo01063a035

Reference yield:

→ 5-Brom-6-azauracil (4956-05-2)

Guidance literature:

3,5-Dihydroxy-1,2,4-triazin, Brom, Wasser, 20grad, 24h;

upstream raw materials:

6-azauracil

Refernces

• 1、 Song, Jian,Cui, Xin-Xin,Wu, Bo-Wen,Li, Dong,Wang, Sheng-Hui,Shi, Lei,Zhu, Ting,Zhang, Yan-Bing,Zhang, Sai-Yang. "Discovery of 1,2,4-triazine-based derivatives as novel neddylation inhibitors and anticancer activity studies against gastric cancer MGC-803 cells". . . Retrieved 2020.
• 2、 -. "BICYCLIC COMPOUNDS". Page/Page column 59. . Retrieved 2016/12/01.