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10045-25-7

Basic Information
CAS No.: 10045-25-7
Name: 1,4,7,10-Tetraazacyclododecane, hydrochloride (1:4)
Article Data: 10
Cas Database
Molecular Structure:
Molecular Structure of 10045-25-7 (1,4,7,10-Tetraazacyclododecane, hydrochloride (1:4))
Formula: C8H24Cl4N4
Molecular Weight: 318.117
Synonyms: 1,4,7,10-Tetraazacyclododecane, tetrahydrochloride (9CI);
EINECS: N/A
Density: N/A
Melting Point: 297-300 °C
Boiling Point: 283.8 °C at 760 mmHg
Flash Point: 129.5 °C
Solubility: N/A
Appearance: white crystalline solid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: N/A
PSA: 48.12000
LogP: 2.88160
Synthetic route
10045-25-7

1,4,7,10-tetraazacyclododecane tetrahydrochloride

Conditions
ConditionsYield
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
ConditionsYield
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

8b,8c-dimethyl-decahydro-2a,4a,6a,8a-tetraaza-cyclopenta[fg]acenaphthylene

10045-25-7

1,4,7,10-tetraazacyclododecane tetrahydrochloride

Conditions
ConditionsYield
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
ConditionsYield
With hydrogenchloride; hydrazine hydrate at 100℃; for 20h; Yield given;
112-24-3

triethylentetramine

10045-25-7

1,4,7,10-tetraazacyclododecane tetrahydrochloride

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

8b-methyldecahydro-2a,4a,6a,8a-tetraazacyclopenta[fg]acenaphthylene

10045-25-7

1,4,7,10-tetraazacyclododecane tetrahydrochloride

Conditions
ConditionsYield
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
ConditionsYield
With sodium hydroxide98%
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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