Pentrinitrol

Base Information

• Chemical Name: Pentrinitrol
• CAS No.: 1607-17-6
• Deprecated CAS: 22026-67-1
• Molecular Formula: C5H9 N3 O10
• Molecular Weight: 271.141
• European Community (EC) Number: 216-529-7
• UNII: 4SL9HWA66P
• DSSTox Substance ID: DTXSID10862712
• Wikidata: Q2069313
• NCI Thesaurus Code: C91005
• ChEMBL ID: CHEMBL466660
• Mol file: 1607-17-6.mol

Synonyms:2,2-bis-(hydroxymethyl)propane-1,3-diol trinitrate;pentaerythritol trinitrate;pentaerythrityl trinitrate;pentrinitrol;petrin

Chemical Property of Pentrinitrol

Chemical Property:

• Vapor Pressure: 0.000513mmHg at 25°C
• Melting Point: 32°
• Refractive Index: nD20 1.4941
• Boiling Point: 278.7°Cat760mmHg
• PKA: 14.07±0.10(Predicted)
• Flash Point: 122.3°C
• PSA: 185.38000
• Density: 1.632g/cm³
• LogP: 0.15960
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 271.02879349
• Heavy Atom Count: 18
• Complexity: 257

Purity/Quality:

99%, ^*data from raw suppliers

PENTRINITROL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O
• Uses: Vasodilator (coronary).

Technology Process of Pentrinitrol

There total 18 articles about Pentrinitrol 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: 85.0%

Pentaerythritol tetranitrate (78-11-5) + 3-aminobenzenesulfonic acid (121-47-1) → pentrinitrol (1607-17-6) + dipotassium salt of N-nitrometanilic acid (109985-28-6)

Guidance literature:

With potassium hydroxide; In water; acetone; at 60 ℃; for 0.5h;

Reference yield: 85.0%

Pentaerythritol tetranitrate (78-11-5) + 3-aminobenzenesulfonic acid (121-47-1) → pentrinitrol (1607-17-6) + dicesium salt of N-nitrometanilic acid (109985-30-0)

Guidance literature:

With cesium hydroxide; In water; acetone; at 60 ℃; for 0.5h;

Reference yield: 85.0%

Pentaerythritol tetranitrate (78-11-5) + 3-aminobenzenesulfonic acid (121-47-1) → pentrinitrol (1607-17-6) + dirubidium salt of N-nitrometanilic acid (109985-29-7)

Guidance literature:

With rubidium hydroxide; In water; acetone; at 60 ℃; for 0.5h;

upstream raw materials:

Pentaerythritol tetranitrate

pentaerythrityl trinitrate acetate

meta-aminobenzoic acid

4-amino-benzoic acid

Downstream raw materials:

pentaerythrityl mononitrate

2,2-bis(hydroxymethyl)propane-1,3-diol dinitrate

(Z)-3-(nitrooxy)-2,2-bis((nitrooxy)methyl)propyl 2-(5-fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetate

(Z)-3-(nitrooxy)-2,2-bis((nitrooxy)methyl)propyl 5-fluoro-2-methyl-1-(4-(methylthio)benzylidene)-1H-inden-3-ylacetate

Refernces

• 1、 Lange, Kathrin,Koenig, Andreas,Roegler, Carolin,Seeling, Andreas,Lehmann, Jochen. "NO donors. Part 18: Bioactive metabolites of GTN and PETN-Synthesis and vasorelaxant properties". experimental part. p. 3141 - 3144. Retrieved 2010/01/17.
• 2、 -. "Pentaerythrite derivatives, the production and use thereof and intermediate products for the synthesis of the same". Example 3. . Retrieved 2010/01/31.