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Cas Database |
| Name |
1,4,7-Trimethyl-1,4,7-triazacyclononane |
EINECS | N/A |
| CAS No. | 96556-05-7 | Density | 0.888 g/cm3 |
| PSA | 9.72000 | LogP | -0.39090 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H21N3 | Boiling Point | 207.8 °C at 760 mmHg |
| Molecular Weight | 171.286 | Flash Point | 68.3 °C |
| Transport Information | UN 3267 8/PG 2 | Appearance | Dark brown transparent liquid |
| Safety | 26-36/37/39-45 | Risk Codes | 34 |
| Molecular Structure |
|
Hazard Symbols |
 C, Xi
|
| Synonyms |
1,4,7-TRIMETHYL-1,4,7-TRIAZACYCLONONANE |
Article Data | 10 |
1,4,7-Trimethyl-1,4,7-triazacyclononane Synthetic route
- 52667-89-7
N,N',N-tris(p-toluenesulfonyl)-1,4,7-triazacyclononane
- 96556-05-7
N,N',N''-trimethyl-1,4,7-triazacyclononane
| Conditions | Yield |
|---|---|
| Stage #1: N,N',N-tris(p-toluenesulfonyl)-1,4,7-triazacyclononane With hydrogenchloride; water at 140℃; for 6h; Stage #2: With sodium hydroxide; formaldehyd; formic acid In water at 0 - 90℃; Further stages.; | 75% |
- 74-83-9
methyl bromide
- 4730-54-5
1,4,7-triazacyclononane
- 96556-05-7
N,N',N''-trimethyl-1,4,7-triazacyclononane
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile for 16h; Reflux; | 75% |
- 50-00-0
formaldehyd
- 52667-89-7
N,N',N-tris(p-toluenesulfonyl)-1,4,7-triazacyclononane
- 96556-05-7
N,N',N''-trimethyl-1,4,7-triazacyclononane
| Conditions | Yield |
|---|---|
| Stage #1: N,N',N-tris(p-toluenesulfonyl)-1,4,7-triazacyclononane With sulfuric acid In water at 140℃; for 6h; Stage #2: With sodium hydroxide In water Cooling with ice; Stage #3: formaldehyd With formic acid In water at 90℃; | 25% |
- 4730-54-5
1,4,7-triazacyclononane
- 74-88-4
methyl iodide
- 96556-05-7
N,N',N''-trimethyl-1,4,7-triazacyclononane
| Conditions | Yield |
|---|---|
| With n-butyllithium 1.) Et2O, -78 deg C 2.) r. t., 0.5 h; Yield given. Multistep reaction; | |
| With potassium carbonate In acetonitrile at 20℃; for 16h; Reflux; |
- 50-00-0
formaldehyd
- 4730-54-5
1,4,7-triazacyclononane
- 96556-05-7
N,N',N''-trimethyl-1,4,7-triazacyclononane
| Conditions | Yield |
|---|---|
| With formic acid at 101℃; | 0.9 g |
| With formic acid; hydrogen bromide |
- 50-00-0
formaldehyd
- 96556-05-7
N,N',N''-trimethyl-1,4,7-triazacyclononane
| Conditions | Yield |
|---|---|
| Stage #1: 1,4,7-trimethylsulfonyl-1,4,7-triazacyclononane With sulfuric acid; sodium hydroxide In water at 180℃; for 10h; Stage #2: formaldehyd With formic acid In water at 90℃; for 14h; | 39 g |
- 50-00-0
formaldehyd
- 96556-05-7
N,N',N''-trimethyl-1,4,7-triazacyclononane
| Conditions | Yield |
|---|---|
| Stage #1: 1,4,7-triphenylsulfonyl-1,4,7-triazacyclononane With sulfuric acid In water at 95 - 100℃; for 3h; Stage #2: With sodium hydroxide In water pH=5; Stage #3: formaldehyd With formic acid In water at 80 - 90℃; for 6h; Time; | 120 g |
- 96556-05-7
N,N',N''-trimethyl-1,4,7-triazacyclononane
| Conditions | Yield |
|---|---|
| In tetrahydrofuran N2-atmosphere; stirring equimolar amts. for 15 min (pptn.); decantation, washing (THF), drying (vac.); elem. anal.; | 99% |
- 402937-77-3
(HNMe2)2Cl2Ti(NPh)
- 96556-05-7
N,N',N''-trimethyl-1,4,7-triazacyclononane
- 906666-44-2
[Ti(NPh)(1,4,7-trimethyl triazacyclononane)Cl2]
| Conditions | Yield |
|---|---|
| In benzene (N2 or Ar); ligand added to a soln. of Ti complex, stirred for 16 h; filtered off, washed (hexanes), dried (vac.); elem. anal.; | 99% |
- 1333-74-0
hydrogen
- 96556-05-7
N,N',N''-trimethyl-1,4,7-triazacyclononane
- 639482-84-1
[(1,4,7-trimethyl-1,4,7-triazacyclononane)Ir(H)2(cyclooctene)]Cl
| Conditions | Yield |
|---|---|
| In tetrahydrofuran; dichloromethane N2; addn. of triamine to a soln. of Ir complex in THF/CH2Cl2 cooled to -78°C, degassing, cooling to -78°C, addn. of 1 atm of H2, stirring for 1 h, slow warming to room temp., stirring for 1 h; concg. under vac., pptn. by addn. of pentane, washing the ppt. with pentane, vac. drying; elem. anal.; | 97% |
1,4,7-Trimethyl-1,4,7-triazacyclononane Specification
The systematic name of 1,4,7-Trimethyl-1,4,7-triazacyclononane is 1,4,7-trimethyl-1,4,7-triazonane. With the CAS registry number 96556-05-7, it is also named as Octahydro-1,4,7-trimethyl-1h-1,4,7-triazonine. The product's categories are Crown Ethers; Functional Materials; Macrocycles for Host-Guest Chemistry; Chelation / Complexation Compounds; Crown Ethers; Synthetic Reagents. It is dark brown transparent liquid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.05; (4)ACD/LogD (pH 7.4): -2.23; (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: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 9.72 Å2; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 52.49 cm3; (15)Molar Volume: 192.8 cm3; (16)Polarizability: 20.81×10-24 cm3; (17)Surface Tension: 27 dyne/cm; (18)Density: 0.888 g/cm3; (19)Flash Point: 68.3 °C; (20)Enthalpy of Vaporization: 44.4 kJ/mol; (21)Boiling Point: 207.8 °C at 760 mmHg; (22)Vapour Pressure: 0.221 mmHg at 25°C.
Uses of 1,4,7-Trimethyl-1,4,7-triazacyclononane: It can react with chloro-trimethyl-silane to get 1,4-dimethyl-7-trimethylsilanylmethyl-[1,4,7]triazonane. This reaction needs reagent s-BuLi and solvent pentane at ambient temperature. The reaction time is 2 hours. The yield is 85%.
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When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:N1(CCN(CCN(CC1)C)C)C
2. InChI:InChI=1/C9H21N3/c1-10-4-6-11(2)8-9-12(3)7-5-10/h4-9H2,1-3H3
3. InChIKey:WLDGDTPNAKWAIR-UHFFFAOYAY
4. Std. InChI:InChI=1S/C9H21N3/c1-10-4-6-11(2)8-9-12(3)7-5-10/h4-9H2,1-3H3
5. Std. InChIKey:WLDGDTPNAKWAIR-UHFFFAOYSA-N
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