Name: 1,5,9-Triazacyclododecane
SKU: 294-80-4

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Basic Information

Molecular Structure:
CAS No.:	294-80-4
Name:	1,5,9-Triazacyclododecane

Formula:	C₉H₂₁N₃
Molecular Weight:	171.286
Synonyms:	1,5,9-Triaza-cyclododecane;
Density:	0.852 g/cm³
Melting Point:	32-35 °C
Boiling Point:	225.8 °C at 760 mmHg
Flash Point:	124.9 °C
Hazard Symbols:
Risk Codes:	34
Safety:	26-36/37/39-45
PSA:	36.09000
LogP:	0.92550

Synthetic route

: 127623-71-6
1,5,9-triazacyclododecane-2,4-dione

: 294-80-4
1,5,9-triazacyclododecane

Conditions

Conditions	Yield
With borane-THF In tetrahydrofuran for 24h; Heating;	99%

: 67705-41-3
1,5,9-triazatricyclo[7.3.1.05,13 ]tridecane

: 294-80-4
1,5,9-triazacyclododecane

Conditions

Conditions	Yield
With sulfuric acid for 9.5h; Heating;	94%
With hydrogenchloride for 22h; Heating;	89%
With sulfuric acid In water for 5h; Reflux;	89%
Stage #1: 1,5,9-triazatricyclo[7.3.1.05,13 ]tridecane With ethylene dibromide In acetonitrile Heating; Stage #2: With trifluorormethanesulfonic acid for 18h; Heating; Further stages.;

: 340970-56-1
N,N',N''-tris(β-trimethylsilylethanesulfonyl)-1,5,9-triazacyclododecane

: 294-80-4
1,5,9-triazacyclododecane

Conditions

Conditions	Yield
With cesium fluoride In N,N-dimethyl-formamide at 95℃; for 24h;	81%

: 35980-67-7
1,5,9-tritosyl-1,5,9-triazacyclododecane

: 294-80-4
1,5,9-triazacyclododecane

Conditions

Conditions	Yield
With sulfuric acid at 100 - 105℃; Heating; 50-70 h;	63%
With hydrogen bromide; acetic acid; phenol at 50℃; for 14h;	63%
With sulfuric acid at 100℃; for 39h;	63%

: 35980-62-2
1,5,9-triazacyclododecane trihydrobromide

: 294-80-4
1,5,9-triazacyclododecane

Conditions

Conditions	Yield
With potassium hydroxide In methanol

: 1,5,9-triazacyclododecane tritosylate

: 294-80-4
1,5,9-triazacyclododecane

Conditions

Conditions	Yield
With sulfuric acid at 120℃; for 30h; Yield given;

: 1,5,9-Tris-trifluoromethanesulfonyl-1,5,9-triaza-cyclododecane

: 294-80-4
1,5,9-triazacyclododecane

Conditions

Conditions	Yield
With ammonia; lithium Yield given;

: 56-18-8
bis(3-aminopropyl)amine

: 294-80-4
1,5,9-triazacyclododecane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 70 percent / sodium hydroxide / H2O / 1.) 1 hr., 5 deg C, 2.) r.t., 3 hrs. 2: 90 percent / tetrabutylammonium iodide, sodium hydroxide (50 percent) / toluene; H2O / 9 h / Heating 3: 63 percent / sulfuric acid, (conc.) / 39 h / 100 °C View Scheme
Multi-step reaction with 3 steps 1.1: 90 percent / aq. NaOH / CH2Cl2 / 3 h / 20 °C 2.1: NaH / dimethylformamide / 1 h / 80 - 100 °C 2.2: 50 percent / dimethylformamide / 12 h / 100 °C 3.1: 55 percent / H2SO4 / 54 h / 100 °C View Scheme
Multi-step reaction with 2 steps 1: 22 percent / sodium methoxide / ethanol / 168 h / Heating 2: 99 percent / BH3.THF / tetrahydrofuran / 24 h / Heating View Scheme
Multi-step reaction with 3 steps 1: 63 percent / Et3N / dimethylformamide / 1.5 h / 0 °C 2: 73 percent / Cs2CO3 / dimethylformamide / 48 h / 20 °C 3: 81 percent / CsF / dimethylformamide / 24 h / 95 °C View Scheme

: 35980-64-4
1,5,9-Tritosyl-1,5,9-triazanonane

: 294-80-4
1,5,9-triazacyclododecane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 90 percent / tetrabutylammonium iodide, sodium hydroxide (50 percent) / toluene; H2O / 9 h / Heating 2: 63 percent / sulfuric acid, (conc.) / 39 h / 100 °C View Scheme
Multi-step reaction with 2 steps 1.1: NaH / dimethylformamide / 1 h / 80 - 100 °C 1.2: 50 percent / dimethylformamide / 12 h / 100 °C 2.1: 55 percent / H2SO4 / 54 h / 100 °C View Scheme
Multi-step reaction with 2 steps 1: 90 percent / Bu4NI, 50 percent aq. NaOH / toluene / 10 h / Heating 2: 63 percent / phenol, 30 percent HBr, acetic acid / 14 h / 50 °C View Scheme
Multi-step reaction with 2 steps 1: 66 percent / 5percent NaOH / tetrabutylammonium iodide / H2O; toluene / Heating; 8-10 h 2: 63 percent / conc. H2SO4 / 100 - 105 °C / Heating; 50-70 h View Scheme

: 340970-54-9
N,N',N''-tris(β-trimethylsilylethanesulfonyl)-1,5,9-triazanonane

: 294-80-4
1,5,9-triazacyclododecane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 73 percent / Cs2CO3 / dimethylformamide / 48 h / 20 °C 2: 81 percent / CsF / dimethylformamide / 24 h / 95 °C View Scheme

Raw Materials

Downstream Products

110-15-6

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Specification

The 1,5,9-Triazacyclododecane, with the CAS registry number 294-80-4, is also known as 1,5,9-Triaza-cyclododecane. It belongs to the product categories of Amine Monomers; Chelation/Complexation Compounds; Crown Ethers Monomers; Secondary Amines; Synthetic Reagents. This chemical's molecular formula is C₉H₂₁N₃ and molecular weight is 171.28. What's more, its systematic name is called 1,5,9-Triazacyclododecane.

Physical properties about 1,5,9-Triazacyclododecane are: (1)ACD/LogP: 0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.79; (4)ACD/LogD (pH 7.4): -4.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 9.72 Å²; (13)Index of Refraction: 1.426; (14)Molar Refractivity: 51.54 cm³; (15)Molar Volume: 200.9 cm³; (16)Surface Tension: 27.1 dyne/cm; (17)Density: 0.852 g/cm³; (18)Flash Point: 124.9 °C; (19)Enthalpy of Vaporization: 46.23 kJ/mol; (20)Boiling Point: 225.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0847 mmHg at 25 °C; (22)Melting Point: 32-35 °C.

Preparation of 1,5,9-Triazacyclododecane: this chemical can be prepared by Hexahydro-3α,6α,9α-triaza-phenalene. The reaction occurs with reagent 3 M aq. HCl and other condition of heating for 22 hours. The yield is 89 %.

1,5,9-Triazacyclododecane can be prepared by Hexahydro-3α,6α,9α-triaza-phenalene

Uses of 1,5,9-Triazacyclododecane: it is used to produce other chemicals. For example, it is used to produce Hexahydro-3α,6α,9α-triaza-phenalene. This reaction needs solvent Neat and other condition of heating. The yield is 36 %.

1,5,9-Triazacyclododecane is used to produce Hexahydro-3α,6α,9α-triaza-phenalene

When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contacting. What's more, it could cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water. And in case of other accidents or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1) SMILES: N1CCCNCCCNCCC1
(2) InChI: InChI=1/C9H21N3/c1-4-10-6-2-8-12-9-3-7-11-5-1/h10-12H,1-9H2
(3) InChIKey: VQFZKDXSJZVGDA-UHFFFAOYAY

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Specification