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CAS No.: | 4730-54-5 |
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Name: | 1,4,7-Triazacyclononane |
Article Data: | 28 |
Molecular Structure: | |
Formula: | C6H15N3 |
Molecular Weight: | 129.205 |
Synonyms: | NSC 681101;Octahydro-1H-1,4,7-triazonine; |
EINECS: | 637-157-5 |
Density: | 0.874 g/cm3 |
Melting Point: | 42-45 °C(lit.) |
Boiling Point: | 254.094 °C at 760 mmHg |
Flash Point: | 87.162 °C |
Solubility: | Soluble in water |
Hazard Symbols: | C |
Risk Codes: | 34 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 3259 8/PG 2 |
PSA: | 36.09000 |
LogP: | -0.24480 |
N,N',N''-tribenzyl-1,4,7-triazacyclononane
1,4,7-triazacyclononane
Conditions | Yield |
---|---|
With palladium 10% on activated carbon; hydrogen; acetic acid In methanol at 50℃; under 760.051 Torr; for 3h; | 100% |
With methanol; palladium 10% on activated carbon at 50℃; for 3h; | 100% |
With palladium 10% on activated carbon; hydrogen; acetic acid | 95% |
With palladium 10% on activated carbon; hydrogen; acetic acid at 20℃; for 72h; | 95% |
1,4,7-triazacyclononane trihydrochloride
1,4,7-triazacyclononane
Conditions | Yield |
---|---|
With sodium hydroxide In water; toluene Heating; | 91% |
With sodium hydroxide In water pH=12; | 89% |
With sodium hydroxide In water pH=13; | 79.4% |
N,N',N-tris(p-toluenesulfonyl)-1,4,7-triazacyclononane
1,4,7-triazacyclononane
Conditions | Yield |
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Stage #1: N,N',N-tris(p-toluenesulfonyl)-1,4,7-triazacyclononane With sulfuric acid In water at 140℃; for 20h; Stage #2: With sodium hydroxide In water; toluene for 2h; Heating; | 86% |
With sulfuric acid at 100 - 105℃; Heating; 30-48 h; | 73% |
With sulfuric acid at 120℃; for 120h; | 65% |
N,N',N''-tris(β-trimethylsilylethanesulfonyl)-1,4,7-triazacyclononane
1,4,7-triazacyclononane
Conditions | Yield |
---|---|
With cesium fluoride In N,N-dimethyl-formamide at 95℃; for 24h; | 68% |
1,4,7-Triazacyclononane trihydrobromide
1,4,7-triazacyclononane
Conditions | Yield |
---|---|
With potassium hydroxide In methanol |
1,4,7-triazacyclononane
Conditions | Yield |
---|---|
With sulfuric acid at 120℃; for 30h; Yield given; |
octahydroimidazol[1,2-a]pyrazine
1,4,7-triazacyclononane
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: potassium carbonate / acetonitrile / 24 h / 10 - 20 °C 1.2: 12 h / -10 °C 2.1: acetic acid; hydrogen; palladium 10% on activated carbon View Scheme | |
Multi-step reaction with 3 steps 1: potassium carbonate / acetonitrile / 24 h / 10 °C 2: sodium tetrahydroborate / ethanol / 12 h / -10 °C 3: palladium 10% on activated carbon; hydrogen; acetic acid / 72 h / 20 °C View Scheme |
1,4,7-triazacyclononane
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: sodium tetrahydroborate / ethanol / 12 h / -10 °C 2: palladium 10% on activated carbon; hydrogen; acetic acid / 72 h / 20 °C View Scheme |
N,N′-(ethane-1,2-diyl)bis(N-benzyl-2-chloroacetamide)
1,4,7-triazacyclononane
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: lithium bromide; sodium carbonate / acetonitrile / 20 h / Inert atmosphere; Reflux 2: lithium aluminium tetrahydride / tetrahydrofuran / 20 h / Inert atmosphere; Reflux 3: palladium 10% on activated carbon; acetic acid; hydrogen / methanol / 3 h / 50 °C / 760.05 Torr View Scheme | |
Multi-step reaction with 3 steps 1: lithium bromide / acetonitrile / 20 h / Inert atmosphere; Reflux 2: lithium aluminium tetrahydride / tetrahydrofuran / 20 h / Reflux 3: palladium 10% on activated carbon; methanol / 3 h / 50 °C View Scheme |
1,4,7-triazacyclononane
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 20 h / Inert atmosphere; Reflux 2: palladium 10% on activated carbon; acetic acid; hydrogen / methanol / 3 h / 50 °C / 760.05 Torr View Scheme | |
Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 20 h / Reflux 2: palladium 10% on activated carbon; methanol / 3 h / 50 °C View Scheme |
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The 1,4,7-Triazacyclononane with the CAS number 4730-54-5 is also called 1H-1,4,7-Triazonine,octahydro-. Both the systematic name and IUPAC name are 1,4,7-triazonane. Its molecular formula is C6H15N3. This chemical should be stored at 2-8°C.
The properties of the 1,4,7-Triazacyclononane are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 36.09 Å2; (10)Index of Refraction: 1.424; (11)Molar Refractivity: 37.715 cm3; (12)Molar Volume: 147.768 cm3; (13)Polarizability: 14.951×10-24cm3; (14)Surface Tension: 27.603 dyne/cm; (15)Enthalpy of Vaporization: 49.151 kJ/mol; (16)Vapour Pressure: 0.018 mmHg at 25°C.
Uses: This chemical can react with bromomethyl-benzene to prepare 1,4,7-tribenzyl-1,4,7-triazacyclononane. This reaction needs reagent NEt3, NaI and solvent ethanol at heating condition. The yield is 75%.
While using this chemical, you should be very cautious. This chemical can cause burns. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Finally in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible).
You can still convert the following datas into molecular structure:
(1)SMILES: C1CNCCNCCN1
(2)InChI: InChI=1/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2
(3)InChIKey: ITWBWJFEJCHKSN-UHFFFAOYAS