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Cas Database |
| Name |
1,4,7,10-Tetraazacyclododecane tetrahydrochloride |
EINECS | N/A |
| CAS No. | 10045-25-7 | Density | N/A |
| PSA | 48.12000 | LogP | 2.88160 |
| Solubility | N/A | Melting Point |
297-300 °C |
| Formula | C8H24Cl4N4 | Boiling Point | 283.8 °C at 760 mmHg |
| Molecular Weight | 318.117 | Flash Point | 129.5 °C |
| Transport Information | N/A | Appearance | white crystalline solid |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
1,4,7,10-Tetraazacyclododecane, tetrahydrochloride (9CI); |
Article Data | 10 |
1,4,7,10-Tetraazacyclododecane tetrahydrochloride Synthetic route
- 74199-09-0, 79236-92-3
cyclen-glyoxal
- 10045-25-7
1,4,7,10-tetraazacyclododecane tetrahydrochloride
| Conditions | Yield |
|---|---|
| With hydroxylamine hydrochloride In methanol for 36h; Heating; | 87% |
| With hydrogenchloride; hydrazine hydrate In water pH=3 - Ca. 3.5; Solvent; Reflux; | 38 g |
- 52667-88-6
cyclen tetratosylate
- 10045-25-7
1,4,7,10-tetraazacyclododecane tetrahydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sulfuric acid; Amberlyst A26 at 120℃; for 48h; | 66% |
| Stage #1: cyclen tetratosylate With sulfuric acid at 150℃; for 1h; Stage #2: With hydrogenchloride In ethanol | 48% |
| With hydrogenchloride; sulfuric acid 1.) 100 deg C, 48 h; Yield given. Multistep reaction; | |
| With hydrogenchloride; sulfuric acid 1.) 100 deg C, 70 h; | 7.2 g |
| Stage #1: cyclen tetratosylate With sulfuric acid In water at 80℃; for 24h; Stage #2: With hydrogenchloride In water |
- 10045-25-7
1,4,7,10-tetraazacyclododecane tetrahydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol at 60℃; for 48h; Yield given; |
- 74199-09-0, 79236-92-3
cis-13-1,4,7,10-tetraazatetracyclo<5.5.2.04,14010,13>tetradecane
- 10045-25-7
1,4,7,10-tetraazacyclododecane tetrahydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride; hydrazine hydrate at 100℃; for 20h; Yield given; |
- 112-24-3
triethylentetramine
- 10045-25-7
1,4,7,10-tetraazacyclododecane tetrahydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 90 percent / acetonitrile / 2 h / -7 °C 2: 60 percent / K2CO3 / acetonitrile / 48 h / 60 °C 3: aq. HCl / ethanol / 48 h / 60 °C View Scheme | |
| Multi-step reaction with 3 steps 1: potassium carbonate / water; acetone / 5 h / -2 - 0 °C 2: potassium carbonate / N,N-dimethyl-formamide / 24 h / 35 °C 3: sulfuric acid / water / 24 h / 80 °C View Scheme |
- 214195-92-3
5a,8b-dimethyloctahydro-2a,5,6,8a-tetraazaacenaphthylene
- 10045-25-7
1,4,7,10-tetraazacyclododecane tetrahydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 60 percent / K2CO3 / acetonitrile / 48 h / 60 °C 2: aq. HCl / ethanol / 48 h / 60 °C View Scheme |
- 55442-07-4
N,N',N'',N'''-tetrakis-(p-tolylsulphonyl)-triethylenetetramine
- 10045-25-7
1,4,7,10-tetraazacyclododecane tetrahydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1.) sodium hydride / 1.) DMF, 2.) DMF, 110 deg C, 6 h 2: 1.) sulphuric acid, 2.) hydrochloric acid / 1.) 100 deg C, 48 h View Scheme | |
| Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 24 h / 35 °C 2: sulfuric acid / water / 24 h / 80 °C View Scheme |
- 215540-27-5
3H,6H-2a,5,6,8a-octahydrotetraaza-acenaphthylene
- 10045-25-7
1,4,7,10-tetraazacyclododecane tetrahydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium carbonate; potassium iodide / acetonitrile / 3.67 h / 40 - 75 °C / Inert atmosphere 2: hydrogenchloride; hydrazine hydrate / water / pH 3 - Ca. 3.5 / Reflux View Scheme |
- 10045-25-7
1,4,7,10-tetraazacyclododecane tetrahydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 80 - 100℃; for 3h; | 301 g |
- 10045-25-7
1,4,7,10-tetraazacyclododecane tetrahydrochloride
- 541-41-3
chloroformic acid ethyl ester
- 162148-43-8
1,7-bis(ethoxycarbonyl)-1,4,7,10-tetraazacyclododecane
| Conditions | Yield |
|---|---|
| With sodium hydroxide | 98% |
1,4,7,10-Tetraazacyclododecane tetrahydrochloride Specification
The 1,4,7,10-Tetraazacyclododecane, hydrochloride (1:4), with the CAS registry number 10045-25-7, is also known as Tetrahydrochloride. It belongs to the product categories of Analytical Chemistry; Azacrown Ethers; Crown Ethers; Functional Materials; Ligands for Pharmaceutical Research; Macrocycles for Host-Guest Chemistry; Magnetic Resonance Imaging (Chelating Reagents); Ring Systems. This chemical's molecular formula is C8H24Cl4N4 and molecular weight is 318.11. What's more, its systematic name is 1, 4, 7, 10-Tetraazacyclododecane tetrahydrochloride. And the chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about 1,4,7,10-Tetraazacyclododecane, hydrochloride (1:4) are: (1)ACD/LogP: -2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -6; (4)ACD/LogD (pH 7.4): -6; (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: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Flash Point: 129.5 °C; (14)Enthalpy of Vaporization: 52.28 kJ/mol; (15)Boiling Point: 283.8 °C at 760 mmHg; (16)Vapour Pressure: 0.00309 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.Cl.Cl.Cl.N1CCNCCNCCNCC1
(2) InChI: InChI=1/C8H20N4.4ClH/c1-2-10-5-6-12-8-7-11-4-3-9-1;;;;/h9-12H,1-8H2;4*1H
(3) InChIKey: SBWLCGZEBQGYRP-UHFFFAOYAH
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