1,1,3,5-Tetranitrohexahydropyrimidine

Base Information

• Chemical Name: 1,1,3,5-Tetranitrohexahydropyrimidine
• CAS No.: 81360-42-1
• Molecular Formula: C₄H₆N₆O₈
• Molecular Weight: 266.127
• DSSTox Substance ID: DTXSID70231066
• Wikidata: Q83111885
• Mol file: 81360-42-1.mol

Synonyms:1,1,3,5-Tetranitrohexahydropyrimidine;1,3,5,5-Tetranitrohexahydropyrimidine;81360-42-1;DNNC;SCHEMBL11230841;DTXSID70231066

Chemical Property of 1,1,3,5-Tetranitrohexahydropyrimidine

Chemical Property:

• Vapor Pressure: 3.3E-20mmHg at 25°C
• Boiling Point: 713.5°C at 760 mmHg
• Flash Point: 385.3°C
• PSA: 189.76000
• Density: 1.91g/cm³
• LogP: 0.16320
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 266.02471117
• Heavy Atom Count: 18
• Complexity: 362

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C(CN(CN1[N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]

Technology Process of 1,1,3,5-Tetranitrohexahydropyrimidine

There total 3 articles about 1,1,3,5-Tetranitrohexahydropyrimidine 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: 87.0%

1,3-di-tert-butyl-5,5-dinitrotetrahydropyrimidine (34924-01-1) → 1,3,5,5-tetranitrohexahydropyrimidine (81360-42-1)

Guidance literature:

With sulfuric acid; nitric acid; 1.) 0 deg C, 1 h, 2.) RT, 2 h;

DOI:10.1021/jo00133a047

Reference yield: 78.4%

1,3,5-Trinitrohexahydropyrimidine (60025-02-7) → 1,3,5,5-tetranitrohexahydropyrimidine (81360-42-1)

Guidance literature:

1,3,5-Trinitrohexahydropyrimidine; With sodium hydroxide; In water; at 20 ℃;

With sodium persulfate; potassium hexacyanoferrate(III); sodium nitrite; In water; at 10 - 40 ℃; for 120h;

DOI:10.1039/d1dt00581b

Reference yield: 65.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2,2-dinitro-1,3-propanediol (2736-80-3) → 1,3,5,5-tetranitrohexahydropyrimidine (81360-42-1)

Guidance literature:

formaldehyd; 2,2-dinitro-1,3-propanediol; With potassium sulfamate; In ethanol; water; pH=4.7;

With sulfuric acid; nitric acid; In water; at -15 - -10 ℃; for 0.5h;

DOI:10.1007/BF02495312

upstream raw materials:

1,3-di-tert-butyl-5,5-dinitrotetrahydropyrimidine

formaldehyd

2,2-dinitro-1,3-propanediol

1,3,5-Trinitrohexahydropyrimidine