[ CAS No. 58966-93-1 ] {[proInfo.proName]}

Name: 58966-93-1|1,4,7-Triazonane trihydrochloride|97%
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SKU: A145596
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Quality Control of [ 58966-93-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 58966-93-1 ]

Product Details of [ 58966-93-1 ]

CAS No. :	58966-93-1	MDL No. :	MFCD00074887
Formula :	C₆H₁₈Cl₃N₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNPMVNQYFPWBKI-UHFFFAOYSA-N
M.W :	238.59	Pubchem ID :	2724990
Synonyms :

Calculated chemistry of [ 58966-93-1 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.89
TPSA :	36.09 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	5.79 mg/ml ; 0.0242 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	38.1 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	5.17 mg/ml ; 0.0217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Safety of [ 58966-93-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 58966-93-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 58966-93-1 ]
Downstream synthetic route of [ 58966-93-1 ]

[ 58966-93-1 ] Synthesis Path-Upstream 1~3

1
[ 58966-93-1 ]
[ 4730-54-5 ]

Reference： [1] New Journal of Chemistry, 2008, vol. 32, # 3, p. 428 - 435
[2] Inorganica Chimica Acta, 2012, vol. 393, p. 318 - 323
[3] Inorganic Chemistry, 2014, vol. 53, # 1, p. 468 - 477
[4] Green Chemistry, 2016, vol. 18, # 20, p. 5477 - 5484
[5] European Journal of Inorganic Chemistry, 2014, # 25, p. 4084 - 4092
[6] European Journal of Inorganic Chemistry, 2014, vol. 2014, # 25, p. 4084 - 4092
[7] Dalton Transactions, 2016, vol. 45, # 23, p. 9412 - 9418

2
[ 52667-89-7 ]
[ 58966-93-1 ]

Reference： [1] Journal of the American Chemical Society, 2012, vol. 134, # 10, p. 4683 - 4693
[2] Synthetic Communications, 1995, vol. 25, # 20, p. 3181 - 3185
[3] Synthetic Communications, 1995, vol. 25, # 20, p. 3181 - 3185
[4] New Journal of Chemistry, 2008, vol. 32, # 3, p. 428 - 435
[5] European Journal of Inorganic Chemistry, 2014, # 25, p. 4084 - 4092
[6] European Journal of Inorganic Chemistry, 2014, vol. 2014, # 25, p. 4084 - 4092
[7] Green Chemistry, 2016, vol. 18, # 20, p. 5477 - 5484
[8] Dalton Transactions, 2016, vol. 45, # 23, p. 9412 - 9418
[9] Journal of the American Chemical Society, 1989, vol. 111, # 14, p. 5102 - 5114
[10] Patent: US6646122, 2003, B1, . Location in patent: Page/Page column 7
[11] Inorganic Chemistry, 2014, vol. 53, # 1, p. 468 - 477
[12] Chemistry - A European Journal, 2018, vol. 24, # 41, p. 10434 - 10442

3
[ 95388-08-2 ]
[ 58966-93-1 ]

Reference： [1] Green Chemistry, 2016, vol. 18, # 20, p. 5477 - 5484

[ 58966-93-1 ] Synthesis Path-Downstream 1~88

1
[ 5862-32-8 ]
[ 58966-93-1 ]
[ 121252-88-8 ]

Reference： [1]Journal of the American Chemical Society,1989,vol. 111,p. 5102 - 5114

3
[ 4637-24-5 ]
[ 58966-93-1 ]
[ 67705-38-8 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2855 - 2858

4
[ 894810-38-9 ]
[ 58966-93-1 ]
C₇₂H₈₁N₉O₉ [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 3541 - 3544

5
[ 58966-93-1 ]
[ 49668-99-7 ]
1-[(6-ethoxycarbonylpyridin-2-yl)methyl]-1,4,7-triazacyclononane [ No CAS ]
[ 915007-66-8 ]
[ 618382-05-1 ]

Reference： [1]Chemistry - A European Journal,2006,vol. 12,p. 7133 - 7150

6
[ 5862-32-8 ]
[ 58966-93-1 ]
[ 934559-77-0 ]

Reference： [1]Dalton Transactions,2007,p. 1060 - 1066

7
[ 58966-93-1 ]
[ 915067-66-2 ]

Reference： [1]Chemistry - A European Journal,2006,vol. 12,p. 7133 - 7150

8
[ 58966-93-1 ]
[ 915007-67-9 ]

Reference： [1]Chemistry - A European Journal,2006,vol. 12,p. 7133 - 7150

9
[ 58966-93-1 ]
[ 618382-06-2 ]

Reference： [1]Dalton Transactions,2003,p. 2428 - 2433

10
[ 58966-93-1 ]
[ 112498-58-5 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2855 - 2858

11
[ 58966-93-1 ]
1-benzyl-4,7-diaza-1-azoniatricyclo[5.2.1.0^4,10]decane bromide [ No CAS ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2855 - 2858

12
[ 58966-93-1 ]
[ 366815-48-7 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2855 - 2858

13
[ 58966-93-1 ]
4-(3-amino-propyl)-7-benzyl-[1,4,7]triazonane-1-carbaldehyde [ No CAS ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2855 - 2858

14
[ 58966-93-1 ]
[ 366815-52-3 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2855 - 2858

15
[ 58966-93-1 ]
[ 366815-50-1 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2855 - 2858

16
[ 58966-93-1 ]
[ 366815-53-4 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2855 - 2858

17
[ 58966-93-1 ]
[ 366815-51-2 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2855 - 2858

18
[ 58966-93-1 ]
1-acetato-4-benzyl-1,4,7-triazacyclononane trihydrobromide [ No CAS ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2855 - 2858

19
[ 58966-93-1 ]
1-aminopropyl-4-acetato-1,4,7-triazacyclononane trihydrobromide [ No CAS ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2855 - 2858

20
[ 58966-93-1 ]
1-N-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)propyl]-4,7-diaza-1-azoniatricyclo[5.2.1.0(4,10)]decane bromide [ No CAS ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2855 - 2858

21
[ 58966-93-1 ]
N,N',N''-tris-(2-thiobenzyl)-1,4,7-triazacyclononane [ No CAS ]

Reference： [1]Tetrahedron,1999,vol. 55,p. 5733 - 5740

22
[ 58966-93-1 ]
[ 4730-54-5 ]

Reference： [1]New Journal of Chemistry,2008,vol. 32,p. 428 - 435
[2]Inorganica Chimica Acta,2012,vol. 393,p. 318 - 323
[3]Inorganic Chemistry,2014,vol. 53,p. 468 - 477
[4]Green Chemistry,2016,vol. 18,p. 5477 - 5484
[5]European Journal of Inorganic Chemistry,2014,p. 4084 - 4092
[6]European Journal of Inorganic Chemistry,2014,vol. 2014,p. 4084 - 4092
[7]Dalton Transactions,2016,vol. 45,p. 9412 - 9418

23
[ 86-98-6 ]
N,N,N-(ferrocenylmethyl)trimethylammonium iodide [ No CAS ]
[ 58966-93-1 ]
[ 830355-09-4 ]
[ 830355-10-7 ]

Reference： [1]Journal of Organometallic Chemistry,2004,vol. 689,p. 4678 - 4682

24
nickel(II) perchlorate hexahydrate [ No CAS ]
[ 58966-93-1 ]
bis(1,4,7-triazacyclononane)nickel(II) perchlorate [ No CAS ]

Reference： [1]Inorganic Chemistry,1984,vol. 23,p. 1938 - 1943

25
ammonium hexafluorophosphate [ No CAS ]
[ 58966-93-1 ]
palladium dichloride [ No CAS ]
{(H-1,4,7-triazacyclononane)Cl₂Pd-PdCl₂(H-1,4,7-triazacyclononane)}(PF₆)2Cl₂ [ No CAS ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1993,p. 260 - 262

26
sodium triscarbonatocobaltate(III) trihydrate [ No CAS ]
[ 58966-93-1 ]
[ 107-15-3 ]
[ 7646-85-7 ]
[ 148574-77-0 ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1993,p. 1019 - 1022

27
sodium triscarbonatocobaltate(III) trihydrate [ No CAS ]
[ 58966-93-1 ]
[ 109-76-2 ]
[ 7646-85-7 ]
[ 148575-03-5 ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1993,p. 1019 - 1022

28
[ 3731-51-9 ]
sodium triscarbonatocobaltate(III) trihydrate [ No CAS ]
[ 58966-93-1 ]
[ 7646-85-7 ]
{CoCl(N₃H₃(C₂H₄)3)(NH₂CH₂C₅H₄N)}⁽²⁺⁾*{ZnCl₄}^(2-)={CoCl(N₃H₃(C₂H₄)3)(NH₂CH₂C₅H₄N)}{ZnCl₄} [ No CAS ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1993,p. 1019 - 1022

29
lithium tetrafluoroborate [ No CAS ]
[ 145291-53-8 ]
[ 58966-93-1 ]
Co⁽³⁺⁾*HN(CH₂CH₂NHCH₂)2*CH₃C(CH₂P(CH₃)2)3*3BF₄^(1-)={Co(HN(CH₂CH₂NHCH₂)2)(CH₃C(CH₂P(CH₃)2)3)}(BF₄)3 [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1992,vol. 65,p. 2748 - 2755

30
[ 13820-85-4 ]
[ 58966-93-1 ]
{H₃-1,4,7-triazacyclononane}{trans-Cr(H₂O)Cl₂}(SO₄)2 [ No CAS ]

Reference： [1]Acta Chemica Scandinavica,1993,vol. 47,p. 862 - 866

31
[ 13820-81-0 ]
[ 58966-93-1 ]
[Co(1,4,7-triazacyclononane)2](ClO₄)3 [ No CAS ]

Reference： [1]Zeitschrift fur Anorganische und Allgemeine Chemie,
Zeitschrift fuer Anorganische und Allgemeine Chemie,1987,vol. 551,p. 33 - 60

32
[ 34404-60-9 ]
[ 58966-93-1 ]
aquaglycinato-1,4,7-triazacyclononanecobalt(III) perchlorate dihydrate [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1980,vol. 53,p. 2523 - 2527

33
[ 34404-60-9 ]
[ 58966-93-1 ]
glycinatoiodo-1,4,7-triazacyclononanecobalt(III) iodide [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1980,vol. 53,p. 2523 - 2527

34
copper(II) choride dihydrate [ No CAS ]
[ 58966-93-1 ]
[ 73002-72-9 ]

Reference： [1]Inorganic Chemistry,1999,vol. 38,p. 2961 - 2968

35
[ 58966-93-1 ]
copper dichloride [ No CAS ]
[ 73002-72-9 ]

Reference： [1]Inorganic Chemistry,1980,vol. 19,p. 1379 - 1381
[2]Polyhedron,1998,vol. 17,p. 463 - 468

36
pentaamminecobalt(III) chloride [ No CAS ]
[ 58966-93-1 ]
triammine(1,4,7-triazacyclononane)cobalt(III) chloride*1.5H₂O [ No CAS ]

Reference： [1]Inorganica Chimica Acta,1983,vol. 72,p. 57 - 60

37
cis-dinitrotetramminecobalt(III) nitrate [ No CAS ]
[ 58966-93-1 ]
trans-{Co(NO₂)2(NH₃)4}2SO₄ [ No CAS ]
amminedinitro(1,4,7-triazacyclononane)cobalt(III) chloride dihydrate [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1983,vol. 56,p. 113 - 121

38
[ 333-20-0 ]
[ 58966-93-1 ]
[ 7646-79-9 ]
[ 166412-59-5 ]

Reference： [1]Inorganic Chemistry,1995,vol. 34,p. 3986 - 3992
Inorg. Chem.,

39
[ 34946-82-2 ]
[ 58966-93-1 ]
[Cu((NHCH₂CH₂)3)2]⁽²⁺⁾*2CF₃SO₃^(1-)*H₂O=[Cu((NHCH₂CH₂)3)2](CF₃SO₃)2*H₂O [ No CAS ]

Reference： [1]Inorganica Chimica Acta,2000,vol. 297,p. 351 - 361

40
copper(II) perchlorate hexahydrate [ No CAS ]
[ 4043-96-3 ]
[ 58966-93-1 ]
[Cu(1,4,7-triazacyclononane)2](bis(p-nitrophenyl)phosphate)2 [ No CAS ]

Reference： [1]Inorganic Chemistry,2003,vol. 42,p. 5637 - 5644

41
copper(II) choride dihydrate [ No CAS ]
[ 58966-93-1 ]
dichloro(1,4,7-triazacyclononane)copper(II) [ No CAS ]

Reference： [1]Inorganic Chemistry,1996,vol. 35,p. 2792 - 2798

42
nickel(II) chloride hexahydrate [ No CAS ]
[ 58966-93-1 ]
Ni⁽²⁺⁾*C₆H₁₅N₃*2NCS^(1-)=Ni(C₆H₁₅N₃)(NCS)2 [ No CAS ]

Reference： [1]Inorganica Chimica Acta,1976,vol. 20,p. 53 - 58

43
{n-Bu₄N}TcOCl₄ [ No CAS ]
[ 7732-18-5 ]
[ 107-21-1 ]
[ 58966-93-1 ]
[ 7558-02-3 ]
(ethylene glycol(-2H))(1,4,7-triazacyclononane)oxotechnetium(V) bromide monohydrate [ No CAS ]

Reference： [1]Inorganic Chemistry,2006,vol. 45,p. 6589 - 6591

44
[ 58966-93-1 ]
palladium dichloride [ No CAS ]
[Pd(1,4,7-triazanonane)]ClO₄ * H₂O [ No CAS ]

Reference： [1]Inorganica Chimica Acta,1979,vol. 35,p. 231 - 234

45
[ 1027333-14-7 ]
[ 58966-93-1 ]
[ 1027332-04-2 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In 2-methoxy-ethanol; at 110℃; for 19h;	Example 944-f1 ,47)Triazonan-1-yl-67-dihvdro~5H~benzor6Jlcvc.oheptaf1 ,2-dt°^ ylamine <n="179"/>The product from Example 68A (52 mg, 0 212 mmol) was treated with 1 ,4,7-triazonane trihydrochloride (202 mg, 0,847 mmol), treated with Hunig's base (554 mul, 3.17 mmol), treated with 2-methoxyethanoJ (2116 mul), stirred at 1 10 0C for 19 hours, cooled, diluted with Et2O (25 mL), washed with 0.1 M NaOH (2 x 10 mL), washed with brine, dried (MgSO4), filtered, concentrated and purified by chromatography on silica gel (eluting with 2, 10 and 50 % (9:1 MeOH:concentrated NH4OH) in CH2CI2) to provide the title compound. 1H NMR (CD3OD) delta 2.08 - 2 24 (m, 2 H), 2 40 (t, J=6.94 Hz, 2 H), 2.67 (t, J=6.74 Hz, 2 H), 2.94 (s, 4 H), 3.10 - 3 16 (m, 4 H), 3 71 - 3.77 (m, 4 H), 7,24 - 7.29 (m, 1 H), 7,32 - 7.41 (m, 2 H), 7 63 - 7,68 (m, 1 H); MS (M+H)+ m/z 339.

Reference： [1]Patent: WO2008/60767,2008,A2 .Location in patent: Page/Page column 177-178

46
<SUP>99m</SUP>technetium pertechnetate [ No CAS ]
[ 58966-93-1 ]
[ 910095-44-2 ]

Yield	Reaction Conditions	Operation in experiment
97%	With sodium tetrahydroborate; sodium hydroxide; at 20℃; for 0.25h;Inert atmosphere;Product distribution / selectivity;	Kit:- 2.4 mg 1 ,4,7-Triazacyclononane trihydrochloride (10"5mol)- 2.6 mg NaBH4 (6.9- 1(T5 mol)- 5.O nIgNaOH (IAlO-4 InOl)Protocol: The prepared kit was flushed with N2 for lOmin. ImI of eluted [TcO4]" solution was added and stirred for 15 min at room temperature. The reaction mixture was neutralized by the addition of HCl (0.1 M).Yield: 97%. The HPLC trace for the product is shown in Figure 12

Reference： [1]Patent: WO2009/112823,2009,A2 .Location in patent: Page/Page column 21

47
[ 108321-99-9 ]
[ 13450-90-3 ]
[ 58966-93-1 ]
Ga(1,4,7-triazacyclononane)(α-D-ribofuranose 5-phosphate)(2-) [ No CAS ]

Reference： [1]Dalton Transactions,2009,p. 7934 - 7945

48
trisodium D-fructose 1,6-bisphosphate octahydrate [ No CAS ]
[ 13450-90-3 ]
[ 58966-93-1 ]
[Ga(1,4,7-triazacyclononane)(β-D-fructofuranose 1,6-bisphosphate)](3-) [ No CAS ]

Reference： [1]Dalton Transactions,2009,p. 7934 - 7945

49
cobalt(II) chloride hexahydrate [ No CAS ]
[ 108321-99-9 ]
[ 58966-93-1 ]
Co(III)(1,4,7-triazacyclononane)(α-D-ribofuranose 5-phosphate)(2-) [ No CAS ]

Reference： [1]Dalton Transactions,2009,p. 7934 - 7945

50
aluminum chloride hexahydrate [ No CAS ]
trisodium D-fructose 1,6-bisphosphate octahydrate [ No CAS ]
[ 58966-93-1 ]
[Al(1,4,7-triazacyclononane)(β-D-fructofuranose 1,6-bisphosphate)](3-) [ No CAS ]

Reference： [1]Dalton Transactions,2009,p. 7934 - 7945

51
[ 79-08-3 ]
[ 58966-93-1 ]
1,4,7-tricarboxymethyl-1,4,7-triazacyclononane sodium salt [ No CAS ]

Reference： [1]Australian Journal of Chemistry,2010,vol. 63,p. 502 - 506

52
[ 3464-50-4 ]
[ 58966-93-1 ]
[ 1246210-95-6 ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 12868 - 12870

53
[ 1245085-00-0 ]
[ 58966-93-1 ]
NOTA(CysC(C₆H₅)3OC₂H₅)3 [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77%	With potassium carbonate; In acetonitrile; at 20℃; for 16h;Inert atmosphere;	1,4,7-Triazacyclononane trihydrochloride (0.423 g, 1.77 mmol) and potassium carbonate (K2CO3) (1.56 g, 11.31 mmol) are successively added to a solution of compound 7 (2.90 g, 5.66 mmol) in 60 ml of anhydrous acetonitrile (CH3CN).The reaction mixture is then stirred for 16 h at ambient temperature, under argon.After evaporation of the solvent, the residue is dissolved in a mixture of 180 ml of ethyl acetate (CH3COOC2H5) and 100 ml of water.The organic phase is washed with 2×70 ml of water and 70 ml of a saturated solution of sodium chloride (NaCl), dried with sodium sulfate (Na2SO4), and then concentrated under reduced pressure (20 mbar).The resulting product (2.66 g) is purified by silica gel chromatography (40 ml, eluent: CH2Cl2/ethanol gradient ranging from 100/0 to 96/4), so as to give a compound 8 (1.99 g, yield 77%) in the form of a white powder.1H NMR (CD3CN, 400 MHz, 298 K): delta=1.21 (t, J=7.0 Hz, 19H, CH3); 2.58 and 2.67 (ABX, JAX=4.9 Hz, JBX=5.5 Hz, JAB=12.1 Hz, 6H, CH2S); 2.82 (s, 12H, N-CH2-CH2-N); 3.11 (s, 6H, CH2CO); 4.14 (q, J=7.0 Hz, 6H, CH2-CH3); 4.32-4.37 (m, 3H, CH), 7.17-7.27 (m, 30H, SC(C6H5)3); 7.33 (d, J=7.4 Hz, 15H, SC(C6H5)3); 7.50 (d, J=8.2 Hz, 3H, NH).13C NMR (CD3CN, 100 MHz, 298 K): delta=14.41 (CH3); 34.20 (CH2SC); 51.10 (CH); 57.12 and 61.98 (N-CH2-CH2-N); 63.01 (CH2CH3); 66.93 (CH2CO), 128.25-129.71 ((C6H5)3); 144.53 (C(C6H5)3); 171.08 and 170.57 (2*CO).ES-MS: m/z: [M+H+]+=1423.42 and [M+Cl-]-=1457.08.Elemental analysis calculated (%) for C84H90N6O9S3. H2O (1441.85 g/mol): C, 69.97; H, 6.43; N, 5.83; S, 6.67; found: C, 69.75; H, 6.36; N, 5.77; S, 7.02

Reference： [1]Patent: US2010/234338,2010,A1 .Location in patent: Page/Page column 12

54
manganese(II) perchlorate hexahydrate [ No CAS ]
tetrabutylammonium octacyanidomolybdate(V) [ No CAS ]
[ 7732-18-5 ]
lithium perchlorate [ No CAS ]
[ 58966-93-1 ]
[Mn₄O₆(1,4,7-triazacyclononane)4](ClO₄)4*2H₂O [ No CAS ]

Reference： [1]Russian Journal of Coordination Chemistry,2010,vol. 36,p. 859 - 864

55
manganese(II) perchlorate hexahydrate [ No CAS ]
tetrabutylammonium octacyanidomolybdate(V) [ No CAS ]
[ 7732-18-5 ]
lithium perchlorate [ No CAS ]
[ 58966-93-1 ]
[(n-Bu)4N(ClO₄)]2[Mn₄O₆(1,4,7-triazacyclononane)4](ClO₄)4*2H₂O [ No CAS ]

Reference： [1]Russian Journal of Coordination Chemistry,2010,vol. 36,p. 859 - 864

56
[ 58966-93-1 ]
[ 104508-24-9 ]
[ 1030597-88-6 ]

Yield	Reaction Conditions	Operation in experiment
71%	With potassium carbonate; In acetonitrile; for 6h;Inert atmosphere; Reflux;	Synthesis of 1,4,7-tris[6-cyanopyridin-2-yl)methyl]-1,4,7-triazacyclononane or compound 8 A suspension of 238 mg (1 mmol) of <strong>[58966-93-1]1,4,7-triazacyclononane trishydrochloride</strong> in 30 ml of anhydrous acetonitrile (CAN) is admixed in succession with 853 mg (6.2 mmol) of K2CO3 and 610 mg (3.1 mmol) of compound 7 under an argon atmosphere. The reaction medium is refluxed for 6 hours. After filtration:to remove the inorganic salts, and evaporation of the solvent, the crude product is purified by chromatography on an alumina column (activity III) using pure CH2Cl2 and then a 99/1 v/v CH2Cl2/EtOH mixture as eluant. This gives 339 mg of compound 8 in the form of a brown-yellow oil (yield: 71%). 1H NMR (200 MHz, CDCl3) delta ppm: 2.91 (s, 12H, N(CH2)2N), 3.90 (s, 6H, pyCH2N), 7.63 (dd, J=7.31, 1.27 Hz, 3H, H3), 7.77 (d, J=7.00 Hz, 3H, H1), 7.86 (d, 7.63 Hz, 3H, H2)

Reference： [1]Patent: US2011/112289,2011,A1 .Location in patent: Page/Page column 10

57
[ 75-15-0 ]
[ 58966-93-1 ]
sodium 1,4,7-triazonane-1,4,7-tris(carboxylodithioate) [ No CAS ]

Reference： [1]Dalton Transactions,2011,vol. 40,p. 5852 - 5864

58
[ 58966-93-1 ]
1,4,7-tris(4-carboxybenzyl)-1,4,7-triazacyclononane dihydrochloride [ No CAS ]

Reference： [1]Chemistry - A European Journal,2011,vol. 17,p. 6689 - 6695

59
[ 58966-93-1 ]
C₃₀H₃₆N₆O₃ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2011,vol. 17,p. 6689 - 6695

60
[ 58966-93-1 ]
[ 17201-43-3 ]
[ 1313212-18-8 ]

Reference： [1]Chemistry - A European Journal,2011,vol. 17,p. 6689 - 6695

61
[ 58966-93-1 ]
bis(1,4,7-triazacyclononane)nickel(III) perchlorate [ No CAS ]

Reference： [1]Inorganic Chemistry,1984,vol. 23,p. 1938 - 1943

62
[ 58966-93-1 ]
Co(1,4,7-triazacyclononane)(NCS)3 * 3 DMSO [ No CAS ]

Reference： [1]Inorganic Chemistry,1995,vol. 34,p. 3986 - 3992
Inorg. Chem.,

63
[ 58966-93-1 ]
Co(1,4,7-triazacyclononane)(NCS)2(DMSO)⁽¹⁺⁾ [ No CAS ]

Reference： [1]Inorganic Chemistry,1995,vol. 34,p. 3986 - 3992
Inorg. Chem.,

64
[ 79-08-3 ]
[ 58966-93-1 ]
[ 56491-86-2 ]

Reference： [1]Inorganic Chemistry,2018,vol. 57,p. 3061 - 3072
[2]Journal of Inorganic Biochemistry,2011,vol. 105,p. 313 - 320

65
[ 50-00-0 ]
[ 1779-48-2 ]
[ 58966-93-1 ]
C₂₁H₃₁N₃O₄P₂*2H₃N [ No CAS ]
C₂₇H₃₆N₃O₆P₃*2.4ClH [ No CAS ]

Reference： [1]Inorganic Chemistry,2012,vol. 51,p. 577 - 590

66
[ 1393108-60-5 ]
[ 58966-93-1 ]
[ 1393108-61-6 ]

Reference： [1]Angewandte Chemie - International Edition,2012,vol. 51,p. 6622 - 6625

67
[ 58966-93-1 ]
[ 1374155-87-9 ]

Reference： [1]European Journal of Inorganic Chemistry,2012,p. 2049 - 2061

68
[ 58966-93-1 ]
[ 1374155-89-1 ]

Reference： [1]European Journal of Inorganic Chemistry,2012,p. 2049 - 2061

69
[ 58966-93-1 ]
[ 49668-99-7 ]
1-[(6-ethoxycarbonylpyridin-2-yl)methyl]-1,4,7-triazacyclononane [ No CAS ]

Reference： [1]European Journal of Inorganic Chemistry,2012,p. 2049 - 2061

70
[ 58966-93-1 ]
1,4,7-triazacyclononane-1,4,7-t-butylacetate [ No CAS ]

Reference： [1]Inorganica Chimica Acta,2012,vol. 393,p. 318 - 323

71
[ 58966-93-1 ]
[ 56491-86-2 ]

Reference： [1]Inorganica Chimica Acta,2012,vol. 393,p. 318 - 323

72
methyl 4-((4-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)phenyl)ethynyl)-6-(((methylsulfonyl)oxy)methyl)picolinate [ No CAS ]
[ 58966-93-1 ]
[ 1417730-07-4 ]

Reference： [1]Chemical Communications,2013,vol. 49,p. 1600 - 1602

73
[ 1417730-34-7 ]
[ 58966-93-1 ]
[ 1417730-05-2 ]

Yield	Reaction Conditions	Operation in experiment
87%	With potassium carbonate; In acetonitrile; at 60℃; for 3h;Inert atmosphere;	Potassium carbonate (34.7 mg, 250 mumol) and 1,4,7-triazacyclononane 4 (9.6 mg, 40 mumol) were added under inert atmosphere to a solution of mesylated derivative 38c (46.8 mg, 120 mumol) in anhydrous acetonitrile (5 mL). The reaction mixture was heated at 60 C. for 3 h under inert atmosphere. The progress of the reaction was monitored by HPLC. After this period, reaction was complete. The reaction mixture was cooled to room temperature and the solvent was removed under reduced pressure. The crude product obtained was purified by preparative HPLC: Macherey Nagel column (Hilic, 5 mum, 21×250 mm) with ammonium acetate buffer solution 50 mM pH 5.3-MeCN (v/v) as eluent [isocratic 97% MeCN (3 min)], linear gradient from 97 to 80% MeCN (20 min) with a flow rate of 14 mL min-1 and UV detection at 330 nm to give compound 41c in the form of a yellowish oil (32.7 mg, 87%). HMRS (ESI+) calculated for C57H55N6O9 [M+H]+, m/z 967.4025 found: 967.4022. Rt=13.73 min (Waters XBridge RP-C18 column, 3.5 mum, 4.6×100 mm) with 0.1% aqueous solution of formic acid (pH 2-MeCN (v/v) as eluent [isocratic 5% MeCN (1 min)], linear gradient from 5 to 100% MeCN (14 min), with a flow rate of 1 mL min-1.

Reference： [1]Chemistry - A European Journal,2014,vol. 20,p. 8636 - 8646
[2]Patent: US2015/361116,2015,A1 .Location in patent: Paragraph 0270
[3]Chemical Communications,2013,vol. 49,p. 1600 - 1602

74
ethyl 6-(methylsulfonyloxy)-4-((4-(trifluoromethyl)phenyl)ethynyl)pyridin-2-yl(phenyl)phosphinate [ No CAS ]
[ 58966-93-1 ]
C₅₂H₄₉F₆N₅O₄P₂ [ No CAS ]
C₅₄H₅₅F₆N₅O₄P₂ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 9511 - 9517

75
methyl 2-(4-((2-(ethoxy(methyl)phosphoryl)-6-((methylsulfonyloxy)methyl)pyridin-4-yl)ethynyl)phenoxy)acetate [ No CAS ]
[ 58966-93-1 ]
C₅₆H₅₉N₅O₁₀P₂ [ No CAS ]
C₅₈H₆₅N₅O₁₀P₂ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 9511 - 9517

76
methyl 2-(4-((2-(ethoxy(methyl)phosphoryl)-6-((methylsulfonyloxy)methyl)pyridin-4-yl)ethynyl)phenoxy)acetate [ No CAS ]
[ 58966-93-1 ]
C₅₂H₅₁N₅O₁₀P₂ [ No CAS ]

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 9511 - 9517

77
[ 59577-32-1 ]
[ 58966-93-1 ]
[ 1417729-26-0 ]

Yield	Reaction Conditions	Operation in experiment
74%	With triethylamine; In 1,4-dioxane; water; for 24h;	2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile (477 mg, 1.5 mmol) was added to a solution of <strong>[58966-93-1]1,4,7-triazacyclononane hydrochloride</strong> 27a (188 mg, 0.78 mmol) in a dioxane/water mixture (10 mL, 8:2). The reaction mixture was homogenized by vigorous stirring, followed by addition of a solution of triethylamine (540 muL, 3.8 mmol) in a dioxane/water mixture (10 mL, 8:2). The reaction progress was monitored by TLC. After 24 hours, the reaction was complete. The solvent was removed under reduced pressure. The residue was dissolved in dichloromethane. This solution was washed with saturated aqueous sodium chloride solution (3×10 mL). The organic phase was dried over magnesium sulfate, filtered and concentrated under reduced pressure. The crude product was purified by chromatography on a column of alumina (dichloromethane/methanol, 98:2 to 90:10 in 1% increments) to give the desired compound 28a in the form of an oil (266 mg, 74%). 1H NMR (400 MHz, CDCl3) delta: 7.32-7.25 (m, 4H), 6.88-6.85 (m, 4H), 5.09 (m, 4H), 3.80 (s, 6H), 3.56-3.47 (m, 4H), 3.31-3.25 (m, 4H), 2.87 (m, 4H). 13C NMR (100 MHz, CDCl3) delta: 159.68; 156.76; 130.05; 128.92; 114.03; 67.15; 55.41; 52.20; 51.98; 51.26; 50.31; 50.07; 49.19; 48.18; 47.73; 47.66.
74%	With triethylamine; In 1,4-dioxane; water; for 24h;	2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile (Moz-ON) (477 mg, 1.5 mmol) was added to a solution of <strong>[58966-93-1]1,4,7-triazacyclononane hydrochloride</strong> 4 (188 mg, 0.78 mmol) in a dioxane/water mixture (10 mL, 8:2). The reaction mixture was homogenized by stirring vigorously and then a solution of triethylamine (540 muL, 3.8 mmol) in a dioxane/water mixture (10 mL, 8:2) was added to this mixture. The progress of the reaction was monitored by TLC. After 24 h, reaction was complete. The solvent was removed under reduced pressure. The residue was dissolved in dichloromethane. This solution was washed with water saturated with sodium chloride (3×10 mL). The organic phase was dried over magnesium sulfate, filtered and concentrated under reduced pressure. The crude reaction product was purified by alumina column chromatography (dichloromethane/methanol 98:2 to 90:10 in increments of 1%) to give the desired compound 5 in the form of an oil (266 mg, 74%). 1H NMR (400 MHz, CDCl3) delta: 7.32-7.25 (m, 4H), 6.88-6.85 (m, 4H), 5.09 (m, 4H), 3.80 (s, 6H), 3.56-3.47 (m, 4H), 3.31-3.25 (m, 4H), 2.87 (m, 4H). 13C NMR (100 MHz, CDCl3) delta: 159.68, 156.76, 130.05, 128.92, 114.03, 67.15, 55.41, 52.20, 51.98, 51.26, 50.31, 50.07, 49.19, 48.18, 47.73, 47.66. LRMS (ESI+) calculated for C24H32N3O6 [M+H]+, m/z 458.2291. found: 458.08. Rf=0.48 (silica, dichloromethane -methanol 90:10).

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 9511 - 9517
[2]Patent: US2014/336373,2014,A1 .Location in patent: Paragraph 0230
[3]Patent: US2015/361116,2015,A1 .Location in patent: Paragraph 0136

78
[ 59577-32-1 ]
[ 58966-93-1 ]
[ 1417729-28-2 ]

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 9511 - 9517
[2]Patent: US2015/361116,2015,A1

79
[ 58966-93-1 ]
C₂₈H₃₀N₇O₅^(3-)*3Na⁽¹⁺⁾ [ No CAS ]

Reference： [1]Dalton Transactions,2013,vol. 42,p. 15610 - 15616

80
[ 58966-93-1 ]
C₂₈H₂₉N₆O₆^(3-)*Eu⁽³⁺⁾ [ No CAS ]

Reference： [1]Dalton Transactions,2013,vol. 42,p. 15610 - 15616

81
[ 871235-14-2 ]
[ 58966-93-1 ]
C₃₃H₄₂N₆O₆ [ No CAS ]

Reference： [1]Dalton Transactions,2013,vol. 42,p. 15610 - 15616

82
(4-bromo-6-(ethoxy(methyl)phosphoryl)pyridin-2-yl)methylmethanesulfonate [ No CAS ]
[ 58966-93-1 ]
C₃₃H₄₈Br₃N₆O₆P₃ [ No CAS ]

Reference： [1]Dalton Transactions,2013,vol. 42,p. 15610 - 15616

83
(4-bromo-6-(ethoxy(methyl)phosphoryl)pyridin-2-yl)methylmethanesulfonate [ No CAS ]
[ 58966-93-1 ]
C₂₇H₃₃Br₃N₆O₆P₃^(3-)*3Na⁽¹⁺⁾ [ No CAS ]

Reference： [1]Dalton Transactions,2013,vol. 42,p. 15610 - 15616

84
[ 58966-93-1 ]
[ 1513863-58-5 ]

Reference： [1]Inorganic Chemistry,2014,vol. 53,p. 468 - 477

85
[ 1562429-31-5 ]
[ 58966-93-1 ]
[ 1562429-38-2 ]

Yield	Reaction Conditions	Operation in experiment
57%	With sodium carbonate; In acetonitrile; at 60℃; for 48h;Inert atmosphere;	To a suspension of Na2CO3 (1.59 g, 15 mmol, 10 equiv.) in 60 ml of acetonitrile under argon are added TACN.3HCl (356 mg, 1.5 mmol, 1.0 equiv.), and compound 2 (1.4 g, 4.79 mmol, 3.2 equiv.). The reaction mixture is stirred for 48 h at 60 C. under argon. After returning to room temperature, the reaction mixture is filtered and the filtrate is evaporated under reduced pressure. The reaction crude is purified by chromatography on a column of neutral alumina (Eluent: ethyl acetate). The final product is obtained as a yellow solid (814 mg, 57%). (0149) 1H NMR (200 MHz, CDCl3) delta: 8.35 (d, J=1.4 Hz, 3H), 8.21 (d, J=1.4 Hz, 3H), 3.97 (s, 9H), 3.93 (s, 6H), 2.90 (s, 12H) (0150) 13C NMR (125.76 MHz, CDCl3) delta: 164.6, 161.9, 147.65, 147.62, 135.6, 132.8, 106.65, 106.60, 63.9, 56.1, 53.2, 53.19, 53.14. (0151) HRMS (ESI+): (Calculated for C30H34I3N6O6: 954.9627); measured: [MH]+: m/z=954.9668.

Reference： [1]Tetrahedron Letters,2014,vol. 55,p. 1357 - 1361
[2]Dalton Transactions,2015,vol. 44,p. 4918 - 4924
[3]Patent: US2016/31910,2016,A1 .Location in patent: Paragraph 0148-0151

86
[ 1562429-31-5 ]
[ 58966-93-1 ]
[ 1562429-40-6 ]

Reference： [1]Tetrahedron Letters,2014,vol. 55,p. 1357 - 1361

87
[ 1581755-90-9 ]
[ 58966-93-1 ]
[ 1581755-94-3 ]

Reference： [1]Dalton Transactions,2014,vol. 43,p. 5490 - 5504

88
[ 1581755-91-0 ]
[ 58966-93-1 ]
[ 1581755-95-4 ]

Reference： [1]Dalton Transactions,2014,vol. 43,p. 5490 - 5504

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Code	Phrase
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Prevention
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P234	Keep only in original container.
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P241	Use explosion-proof electrical/ventilating/lighting/equipment.
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P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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Response
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P320
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P321
P322
P330	Rinse mouth.
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P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 58966-93-1 ] {[proInfo.proName]}

Quality Control of [ 58966-93-1 ]

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[ 58966-93-1 ] Synthesis Path-Upstream 1~3

[ 58966-93-1 ] Synthesis Path-Downstream 1~88

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