CAS No.4730-54-5,1,4,7-Triazacyclononane Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4730-54-5
Name:	1,4,7-Triazacyclononane
Article Data:	28

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

Synthetic route

: 125262-43-3
N,N',N''-tribenzyl-1,4,7-triazacyclononane

: 4730-54-5
1,4,7-triazacyclononane

Conditions

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%

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: 4730-54-5
1,4,7-triazacyclononane

Conditions

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%

: 52667-89-7
N,N',N-tris(p-toluenesulfonyl)-1,4,7-triazacyclononane

: 4730-54-5
1,4,7-triazacyclononane

Conditions

Conditions	Yield
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%

: 340970-58-3
N,N',N''-tris(β-trimethylsilylethanesulfonyl)-1,4,7-triazacyclononane

: 4730-54-5
1,4,7-triazacyclononane

Conditions

Conditions	Yield
With cesium fluoride In N,N-dimethyl-formamide at 95℃; for 24h;	68%

: 35980-59-7
1,4,7-Triazacyclononane trihydrobromide

: 4730-54-5
1,4,7-triazacyclononane

Conditions

Conditions	Yield
With potassium hydroxide In methanol

: 1,4,7-triazacyclononane tritosylate

: 4730-54-5
1,4,7-triazacyclononane

Conditions

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

: 1610596-42-3
octahydroimidazol[1,2-a]pyrazine

: 4730-54-5
1,4,7-triazacyclononane

Conditions

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

: C27H32N3(1+)*Br(1-)

: 4730-54-5
1,4,7-triazacyclononane

Conditions

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

: 110330-98-8
N,N′-(ethane-1,2-diyl)bis(N-benzyl-2-chloroacetamide)

: 4730-54-5
1,4,7-triazacyclononane

Conditions

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-tribenzyl-1,4,7-triazacyclononane-2,6-dione

: 4730-54-5
1,4,7-triazacyclononane

Conditions

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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Specification

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