1,4,7-Triazacyclononane trihydrochloride supplier

Name
1,4,7-TRIAZACYCLONONANE TRIHYDROCHLORIDE
EINECS 625-619-9
CAS No. 58966-93-1
Article Data16
CAS DataBase
Density
Solubility
Melting Point 288 °C
Formula C₆H₁₈Cl₃N₃
Boiling Point 254.1 °C at 760 mmHg
Molecular Weight 238.588
Flash Point 87.2 °C
Transport Information
Appearance Off-White to yellow crystalline powder
Safety 26-36/37/39-45
Risk Codes 34
Molecular Structure
Hazard Symbols C
Synonyms 1H-1,4,7-Triazonine,octahydro-, trihydrochloride (9CI);1,4,7-Triazacyclononane trihydrochloride;
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

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%

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

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

Conditions

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

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%

: C14H27N3O2

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

Conditions

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

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

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

Conditions

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

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

: 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

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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With potassium carbonate In acetonitrile at 50℃; for 12h; Inert atmosphere;	100%

: 99mtechnetium pertechnetate

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: 910095-44-2
[(99)TcO3(tacn)](1+)

Conditions

Conditions	Yield
With sodium tetrahydroborate; sodium hydroxide at 20℃; for 0.25h; Product distribution / selectivity; Inert atmosphere;	97%

: ethyl 2-[4-({2-[ethoxy(methyl)phosphoryl]-6-{[(methylsulfonyl)-oxy]methyl}pyridin-4-yl}ethynyl)-3,5-dimethylphenoxy]acetate

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: triethyl-2,2’,2’’-[({(6,6’,6’’-[(1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene)]tris{2-[ethoxy(methyl)phosphoryl]pyridine-6,4-diyl})tris(ethyne-2,1-diyl)}tris(3,5-dimethylbenzene-4,1-diyl))tris(oxy)]triacetate

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 60℃; for 24h; Inert atmosphere;	95%

: 1354344-55-0
4-nitrophenyl 2-(2-(dioctylamino)-2-oxoethoxy)acetate

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: 2,2′,2′′-(((1,4,7-triazonane-1,4,7-triyl)tris(2-oxoethane-2,1-diyl))tris(oxy))tris(N,N-dioctylacetamide)

Conditions

Conditions	Yield
With triethylamine In toluene for 15h; Reflux;	95%

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: 4730-54-5
1,4,7-triazacyclononane

Conditions

Conditions	Yield
With sodium hydroxide In water; toluene Heating;	91%
With sodium hydroxide In water pH=12;	89%
With sodium hydroxide In water pH=13;	79.4%

: 3464-50-4
chloroacetic acid cholesterylester

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: 1246210-95-6
1,4,7-tris[(cholesteryloxycarbonyl)methyl]-1,4,7-triazacyclononane

Conditions

Conditions	Yield
Stage #1: 1,4,7-triazacyclononane trihydrochloride With potassium carbonate In acetonitrile for 1.5h; Reflux; Inert atmosphere; Stage #2: chloroacetic acid cholesterylester In dichloromethane; acetonitrile for 7h; Reflux; Inert atmosphere;	91%

: 1417730-34-7
methyl 4-((4-methoxyphenyl)ethynyl)-6-(((methylsulfonyl)oxy)methyl)picolinate

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: 1417730-05-2
C57H54N6O9

Conditions

Conditions	Yield
Stage #1: 1,4,7-triazacyclononane trihydrochloride With potassium carbonate In acetonitrile at 65℃; for 0.25h; Stage #2: methyl 4-((4-methoxyphenyl)ethynyl)-6-(((methylsulfonyl)oxy)methyl)picolinate In acetonitrile at 65℃; for 3h;	87%
With potassium carbonate In acetonitrile at 60℃; for 3h; Inert atmosphere;	87%
With potassium carbonate In acetonitrile at 60℃; for 4h;	85%

: 13820-81-0
aquapentaamminecobalt(III) perchlorate

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: [Co(1,4,7-triazacyclononane)2](ClO4)3

Conditions

Conditions	Yield
In water heating with activated carbon for 3 h at 80°C; cooling; filtration; evapn. to half the volume; addn. of ethanol; pptn.; filtration; washing (ethanol, ether); chromy. (Sephadex-C-25, HClO4); evapn.; addn. of ethanol or propanol; pptn.; elem. anal.;	85%

: methyl 4-((4-methoxy-3-((methyl(phenyl)amino)methyl)phenyl)-ethynyl)-6-(((methylsulfonyl)oxy)methyl)picolinate

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: trimethyl 6,6’,6’’-((1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene))tris(4-((4-methoxy-3-((methyl(phenyl)amino)methyl)phenyl)ethynyl)picolinate)

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 60℃; for 24h; Inert atmosphere;	85%

: tetrafluoroboric acid

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: C6H15N3*ClH*2BF4(1-)*2H(1+)

Conditions

Conditions	Yield
In water	81%

: copper(II) perchlorate hexahydrate

: 4043-96-3
sodium bis(4-nitrophenyl) phosphate

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: [Cu(1,4,7-triazacyclononane)2](bis(p-nitrophenyl)phosphate)2

Conditions

Conditions	Yield
With NaOH In water aq. soln. of Cu salt added to aq. soln. of ligand (molar ratio 1:2); pH adjusted to 5-6 (1 M NaOH); soln. of phosphate (1 equiv.) in min. amt. of water added; pH increased to ca. 7 (1 M NaOH); stored overnight; crystals collected by vac. filtration; washed with water and EtOH; air dried; elem. anal.;	80%

...Expand

: methyl 4-((4-methoxy-2,6-dimethylphenyl)ethynyl)-6-(((methylsulfonyl)oxy)methyl)picolinate

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: C63H66N6O9

Conditions

Conditions	Yield
Stage #1: 1,4,7-triazacyclononane trihydrochloride With potassium carbonate In acetonitrile at 65℃; for 0.333333h; Stage #2: methyl 4-((4-methoxy-2,6-dimethylphenyl)ethynyl)-6-(((methylsulfonyl)oxy)methyl)picolinate In acetonitrile at 65℃; for 20h;	80%

: methyl 6-(bromomethyl)-4-methoxypicolinate

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: C24H33N5O6

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In methanol at 50℃; for 16h;	80%

: 59577-32-1
2-(4-methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: 1417729-26-0
1,4-bis(4-methoxybenzyloxycarbonyl)-1,4,7-triazacyclononane

Conditions

Conditions	Yield
Stage #1: 2-(4-methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile; 1,4,7-triazacyclononane trihydrochloride In 1,4-dioxane; water at 23℃; for 0.0833333h; Inert atmosphere; Stage #2: With triethylamine In 1,4-dioxane; water for 24h; Inert atmosphere;	78%
With triethylamine In 1,4-dioxane; water for 24h;	74%
With triethylamine In 1,4-dioxane; water for 24h;	74%

: 4637-24-5
N,N-dimethyl-formamide dimethyl acetal

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: 67705-38-8
tacnoa

Conditions

Conditions	Yield
Stage #1: 1,4,7-triazacyclononane trihydrochloride With sodium hydroxide In water Stage #2: N,N-dimethyl-formamide dimethyl acetal In toluene at 90℃; for 4h; Further stages.;	77%

: 1245085-00-0
C26H26BrNO3S

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: NOTA(CysC(C6H5)3OC2H5)3

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 20℃; for 16h; Inert atmosphere;	77%

: C22H29NO9S

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: C69H90N6O18

Conditions

Conditions	Yield
With sodium carbonate In acetonitrile at 60℃; for 48h; Schlenk technique; Inert atmosphere;	75%
Stage #1: 1,4,7-triazacyclononane trihydrochloride With sodium carbonate In acetonitrile at 20℃; for 0.166667h; Inert atmosphere; Stage #2: C22H29NO9S In acetonitrile at 20 - 60℃; for 48h; Inert atmosphere;	75%

: (4-bromo-6-(ethoxy(methyl)phosphoryl)pyridin-2-yl)methylmethanesulfonate

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: C33H48Br3N6O6P3

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile Inert atmosphere; Reflux;	74%

: C8H7BrClNO2

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: C22H27Cl2N5O4

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In methanol at 50℃; for 16h;	74%

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: 104508-24-9
6-(bromomethyl)pyridine-2-carbonitrile

: 1030597-88-6
1,4,7-tris[(6-cyanopyridin-2-yl)methyl]-1,4,7-triazacyclononane

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile for 6h; Inert atmosphere; Reflux;	71%

: copper(II) choride dihydrate

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: dichloro(1,4,7-triazacyclononane)copper(II)

Conditions

Conditions	Yield
With sodium hydroxide In water byproducts: NaCl; stoich. amts.; crystn., dissoln. in water, dropwise addn. of EtOH (to turbidity), cooling, filtration off of NaCl, evapn., recrystn. (water); elem. anal.;	70%

: C37H44N2O5S

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: C114H135N9O6

Conditions

Conditions	Yield
With sodium carbonate In acetonitrile at 55℃; Inert atmosphere;	70%

: iron(III) chloride

: C3H3(2)H6N3O3*ClH

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: C9H15(2)H6FeN6O3(1+)*Cl(1-)

Conditions

Conditions	Yield
With N,N,N',N'-tetramethyl-1,8-diaminonaphthalene In methanol at 20℃; for 25h; Sealed tube;	69%

...Expand

: C24H33NO9S

: 58966-93-1
1,4,7-triazacyclononane trihydrochloride

: C75H102N6O18

Conditions

Conditions	Yield
Stage #1: 1,4,7-triazacyclononane trihydrochloride With sodium carbonate In acetonitrile at 20℃; for 0.0833333h; Stage #2: C24H33NO9S In acetonitrile at 60℃; for 96h;	66%

1,4,7-Triazacyclononane trihydrochloride 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

Product Name

1,4,7-TRIAZACYCLONONANE TRIHYDROCHLORIDE

Synthetic route

1,4,7-Triazacyclononane trihydrochloride Specification

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