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58966-93-1

Basic Information
CAS No.: 58966-93-1
Name: 1,4,7-TRIAZACYCLONONANE TRIHYDROCHLORIDE
Article Data: 16
Molecular Structure:
Molecular Structure of 58966-93-1 (1,4,7-TRIAZACYCLONONANE TRIHYDROCHLORIDE)
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: CorrosiveC
Risk Codes: 34
Safety: 26-36/37/39-45
PSA: 36.09000
LogP: 2.16120
Synthetic route
52667-89-7

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

58966-93-1

1,4,7-triazacyclononane trihydrochloride

Conditions
ConditionsYield
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%

1,4-di-tert-butyl-1,4,7-triazacyclononane

58966-93-1

1,4,7-triazacyclononane trihydrochloride

Conditions
ConditionsYield
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
ConditionsYield
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%

C14H27N3O2

58966-93-1

1,4,7-triazacyclononane trihydrochloride

Conditions
ConditionsYield
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

N,N′-bis(2-chloroacetyl)-N,N′-di-tert-butylethylenediamine

58966-93-1

1,4,7-triazacyclononane trihydrochloride

Conditions
ConditionsYield
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
ConditionsYield
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

methyl 4-{[4-(2-ethoxy-2-oxoethoxy)-2,6-dimethylphenyl]ethynyl}-6-{[(methylsulfonyl)oxy]methyl}picolinate

58966-93-1

1,4,7-triazacyclononane trihydrochloride

C72H78N6O15

Conditions
ConditionsYield
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
ConditionsYield
With N-ethyl-N,N-diisopropylamine In chloroform for 120h;100%

ethyl 4-((2-ethoxy-2-oxoethyl)thio)-6-(((methylsulfonyl)oxy)methyl)picolinate

58966-93-1

1,4,7-triazacyclononane trihydrochloride

triethyl-6,6',6''-((1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene))tris(4-((2-ethoxy-2-oxoethyl)thio)picolinate)

Conditions
ConditionsYield
With potassium carbonate In acetonitrile at 60℃; for 12h; Inert atmosphere;100%

(4-((3-(diethylamino)-4-methoxyphenyl)ethynyl)-6-(ethoxy(methyl)phosphoryl)pyridin-2-yl)methyl methanesulfonate

58966-93-1

1,4,7-triazacyclononane trihydrochloride

triethyl (((1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene))tris(4-((3-(diethylamino)-4-methoxyphenyl)ethynyl)pyridine-6,2-diyl))tris(methylphosphinate)

Conditions
ConditionsYield
With potassium carbonate In acetonitrile at 50℃; for 12h; Inert atmosphere;100%
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    Product name: 1,4,7-Triazacyclononane Trihydrochloride CAS No.: 58966-93-1 Molecule Formula:C6H18Cl3N3 Molecule Weight:238.59 Purity: 99.0% Package: 25kg/drum Description:Yellow to white solid Manufacture Standards:Enterprise Standard

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    Product Name: 1,4,7-Triazacyclononane Trihydrochloride Synonyms: OCTAHYDRO-1H-1,4,7-TRIAZONINE TRIHYDROCHLORIDE;1,4,7-TRIAZACYCLONONANE TRIHYDROCHLORIDE;1,4,7-TRIAZACYCLONONANE TRIHYDROCHLORIDE 97+%;1,4,7-TriazacyclononanetriHCl;1,4,7-Triazacy

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    58966-93-1

    1,4,7-triazonane trihydrochloride

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  • 1,4,7-Triazacyclononane Hydrochloride

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    58966-93-1

    1,4,7-Triazacyclononane Hydrochloride

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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