32516-05-5

Basic information

• Product Name: 1,1'-(1,3,5,7-tetraazabicyclo[3.3.1]nonane-3,7-diyl)diethanone
• Synonyms: 1,1'-(1,3,5,7-tetraazabicyclo[3.3.1]nonane-3,7-diyl)diethanone;3,7-Diacetyl-1,3,5,7-tetraazabicyclo[3.3.1]nonane;1,3,5,7-Tetraazabicyclo[3.3.1]nonane, 3,7-diacetyl-;Nsc281710
• CAS NO: 32516-05-5
• Molecular Formula: C₉H₁₆N₄O₂
• Molecular Weight: 212.24894
• EINECS: 251-077-4
• Mol File: 32516-05-5.mol
• Article Data: 3

Chemical Properties

• Boiling Point: 422.8°Cat760mmHg
• Flash Point: 207.3°C
• Appearance: /
• Density: 1.32g/cm³
• CAS DataBase Reference: 1,1'-(1,3,5,7-tetraazabicyclo[3.3.1]nonane-3,7-diyl)diethanone(CAS DataBase Reference)
• NIST Chemistry Reference: 1,1'-(1,3,5,7-tetraazabicyclo[3.3.1]nonane-3,7-diyl)diethanone(32516-05-5)
• EPA Substance Registry System: 1,1'-(1,3,5,7-tetraazabicyclo[3.3.1]nonane-3,7-diyl)diethanone(32516-05-5)

Safety Data

• Hazardous Substances Data: 32516-05-5(Hazardous Substances Data)

Usage

Explanation

The molecular formula represents the number of atoms of each element present in a molecule. In this case, the compound has 10 carbon (C), 18 hydrogen (H), 4 nitrogen (N), and 2 oxygen (O) atoms.
2. Bicyclic heterocyclic compound

Explanation

The compound is classified as a bicyclic heterocyclic compound because it contains two fused rings and consists of different types of atoms (heteroatoms) in its structure.
3. Tetraazabicyclo[3.3.1]nonane ring system

Explanation

The compound features a tetraazabicyclo[3.3.1]nonane ring system, which is a specific type of fused ring system containing four nitrogen atoms and nine carbon atoms.
4. Organic synthesis

Explanation

1,1'-(1,3,5,7-tetraazabicyclo[3.3.1]nonane-3,7-diyl)diethanone is used as a building block or intermediate in the synthesis of various organic compounds.
5. Potential applications
Pharmaceuticals
Agrochemicals
Materials science

Explanation

The compound has potential applications in different fields due to its unique structure and properties. It can be used in the development of new drugs, agrochemicals for agriculture, and novel materials for various industries.
6. Unique structure

Explanation

The compound's structure is unique due to its fused ring system, which contributes to its interesting and valuable properties for research and industrial purposes.
7. Valuable molecule

Explanation

The compound is considered valuable because of its potential applications in various fields and its unique structure, which can be exploited for the development of new products and technologies.

Upstream product

• 100-97-0 hexamethylenetetramine 
• 108-24-7 acetic anhydride 
• 127-09-3 sodium acetate 

Downstream Products

• 26131-89-5 1,5-diacetyl-3,7-dibenzoyl-octahydro-[1,3,5,7]tetrazocine 
• 50850-27-6 1,5‐diacetyl‐3‐nitroso‐7‐nitro‐1,3,5,7‐tetraazacyclooctane 
• 50850-26-5 1,5-diacetyl-3,7-dinitro-1,3,5,7-tetraazacyclooctane 
• 50-00-0 formaldehyd 
• 625-51-4 N-(hydroxymethyl)acetamide 
• 121-82-4 Hexahydro-1,3,5-trinitro-1,3,5-triazine 

Relevant articles and documents

Identifying urotropine derivatives as co-donors of formaldehyde and nitric oxide for improving antitumor therapy

A pharmacophore integration strategy was utilized to develop the first co-donor of formaldehyde and nitric oxide (FANO), composed of urotropine derived nitramine/nitrosamine. FANO simultaneously generated formaldehyde and nitric oxide on-demand, resulting in synergistic anticancer effects. Importantly, liposomal formulation of FANO effectively inhibited tumor growth with minimal side-effects, providing a potent combined nitric oxide therapy for malignancy.

Deuterium Isotope Effects in Condensed-Phase Thermochemical Decomposition Reactions of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

The deuterium isotope effect was applied to condensed-phase thermodinamical reactions of HMX and HMX-d8 by using isothermal techniques.Dissimilar deuterium isotope effects revealed a mechanistic dependence of HMX upon different physical states which may singularly predominate in a specific type of thermal event.Solid-state HMX thermodinamical decomposition produces a primary deuterium isotope effect (DIE), indicating that covalent C-H bond rupture is the rate-controlling step in this phase.An apparent inverse DIE is displayed by the mixed melt phase and can be attributed to C-H bond contraction during a weakening of molecular lattice forces as the solid HMX liquefies.The liquid-state decomposition rate appears to be controlled by ring C-N bond cleavage as evidenced by a secondary DIE and higher molecular weight products.These results reveal a dependence of the HMX decomposition process on physical state and lead to a broader mechanistic interpretation which explains the seemingly contradictory data found in current literature reviews.