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| CAS No.: | 58966-93-1 |
|---|---|
| Name: | 1,4,7-TRIAZACYCLONONANE TRIHYDROCHLORIDE |
| Article Data: | 16 |
| Molecular Structure: | |
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|
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| Formula: | C6H18Cl3N3 |
| Molecular Weight: | 238.588 |
| Synonyms: | 1H-1,4,7-Triazonine,octahydro-, trihydrochloride (9CI);1,4,7-Triazacyclononane trihydrochloride; |
| EINECS: | 625-619-9 |
| Melting Point: | 288 °C |
| Boiling Point: | 254.1 °C at 760 mmHg |
| Flash Point: | 87.2 °C |
| Appearance: | Off-White to yellow crystalline powder |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| PSA: | 36.09000 |
| LogP: | 2.16120 |
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- 52667-89-7
N,N',N-tris(p-toluenesulfonyl)-1,4,7-triazacyclononane
- 58966-93-1
1,4,7-triazacyclononane trihydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: N,N',N-tris(p-toluenesulfonyl)-1,4,7-triazacyclononane With sulfuric acid at 100℃; for 72h; Inert atmosphere; Stage #2: With sodium hydroxide In water Inert atmosphere; Stage #3: With hydrogenchloride In water pH=1; | 99% |
| With sulfuric acid at 180℃; for 0.133333h; other linear and macrocyclic p-toluenesulfonamides; | 92% |
| With sulfuric acid at 180℃; for 0.133333h; | 92% |
- 58966-93-1
1,4,7-triazacyclononane trihydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 95℃; Sealed tube; | 89% |
- 95388-08-2
N,N'-bis(p-toluenesulfonyl)-1,4,7-triazacyclononane
- 58966-93-1
1,4,7-triazacyclononane trihydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: N,N'-bis(p-toluenesulfonyl)-1,4,7-triazacyclononane With sulfuric acid at 120℃; for 72h; Green chemistry; Stage #2: With hydrogenchloride In ethanol; water Green chemistry; | 84% |
- 58966-93-1
1,4,7-triazacyclononane trihydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / diethyl ether; tetrahydrofuran / 20 °C / Glovebox 2: hydrogenchloride / water / 95 °C / Sealed tube View Scheme |
- 58966-93-1
1,4,7-triazacyclononane trihydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: ammonium hydroxide / acetonitrile / 6 h / 100 °C / Sealed tube 2: lithium aluminium tetrahydride / diethyl ether; tetrahydrofuran / 20 °C / Glovebox 3: hydrogenchloride / water / 95 °C / Sealed tube View Scheme |
- 106-93-4
ethylene dibromide
- 111-40-0
1,5-diamino-3-azapentane
- 58966-93-1
1,4,7-triazacyclononane trihydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: ethylene dibromide; 3-azapentane-1,5-diamine With potassium carbonate; p-toluenesulfonyl chloride In ethylene dibromide Stage #2: With sulfuric acid at 90℃; for 48h; Stage #3: With hydrogenchloride |
- 58966-93-1
1,4,7-triazacyclononane trihydrochloride
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile at 60℃; Inert atmosphere; | 100% |
- 58632-95-4
2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile
- 58966-93-1
1,4,7-triazacyclononane trihydrochloride
- 174138-01-3
1,4-di-tert-butyl 1,4,7-triazonane-1,4-dicarboxylate
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In chloroform for 120h; | 100% |
- 58966-93-1
1,4,7-triazacyclononane trihydrochloride
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile at 60℃; for 12h; Inert atmosphere; | 100% |
- 58966-93-1
1,4,7-triazacyclononane trihydrochloride
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile at 50℃; for 12h; Inert atmosphere; | 100% |
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Specification
The 1H-1,4,7-Triazonine,octahydro-,hydrochloride (1:3) has CAS registry number 58966-93-1. It belongs to the product categories of Azacrown Ethers; Crown Ethers; Functional Materials; Macrocycles for Host-Guest Chemistry; Chelation/Complexation Compounds; Crown Ethers; Synthetic Reagents. This chemical's molecular formula is C6H18Cl3N3 and molecular weight is 238.59. What's more, its systematic name is 1,4,7-triazonane trihydrochloride.
Physical properties of 1H-1,4,7-Triazonine,octahydro-,hydrochloride (1:3) are: (1)ACD/LogP: -1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.7; (4)ACD/LogD (pH 7.4): -4.68; (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)Flash Point: 87.2 °C; (14)Enthalpy of Vaporization: 49.15 kJ/mol; (15)Boiling Point: 254.1 °C at 760 mmHg; (16)Vapour Pressure: 0.0176 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact. It may cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. What's more, in case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Cl.Cl.N1CCNCCNCC1
(2)Std. InChI: InChI=1S/C6H15N3.3ClH/c1-2-8-5-6-9-4-3-7-1;;;/h7-9H,1-6H2;3*1H
(3)Std. InChIKey: HNPMVNQYFPWBKI-UHFFFAOYSA-N