[ CAS No. 114615-82-6 ]

Name: 114615-82-6|Tetrapropylammonium perruthenate|98%
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Quality Control of [ 114615-82-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 114615-82-6 ]

CAS No. :	114615-82-6	MDL No. :	MFCD00074914
Formula :	C₁₂H₂₈NO₄Ru	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUCLFLGLPCVDMZ-UHFFFAOYSA-M
M.W :	351.43 g/mol	Pubchem ID :	127020979
Synonyms :

Calculated chemistry of [ 114615-82-6 ]

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.92
TPSA :	74.27 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	-4.11
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.936 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.447 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00663 mg/ml ; 0.0000189 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.4

Safety of [ 114615-82-6 ]

Signal Word:	Danger	Class:	5.1
Precautionary Statements:	P220-P261-P305+P351+P338	UN#:	1479
Hazard Statements:	H272-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 114615-82-6 ]

* 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 [ 114615-82-6 ]
Downstream synthetic route of [ 114615-82-6 ]

[ 114615-82-6 ] Synthesis Path-Upstream 1~13

1
[ 1074-85-7 ]
[ 114615-82-6 ]
[ 1074-86-8 ]

Yield	Reaction Conditions	Operation in experiment
80%	With 4-methylmorpholine N-oxide In dichloromethane	Step B: Tetrapropylammonium perruthenate (0.3 g, 0.85 mmol) was added in portions to a mixture of alcohol product from Step A (2.5 g, 17 mmol), N-methylmorpholine N-oxide (3.0 g, 25 mmol) and 4 A molecular sieves (3.0 g) in anhydrous methylene chloride (30 mL) at room temperature. The mixture was stirred at room temperature under nitrogen for 1 h and then filtered. The filtrate was concentrated in vacuo, and the residue was purified by chromatography (SiO₂, CH₂Cl₂) to provide indole-4-aldehyde as a white powder (2.0 g, 80percent): ¹H NMR (300 MHz, CDCl₃) δ 10.2 (s, 1H), 8.52 (br s, 1H), 7.64-7.69 (m, 2H), 7.31-7.44 (m, 3H); CI MS m/z=146 [C₉H₇NO+H]⁺.

Reference： [1] Patent: US2002/91134, 2002, A1,

2
[ 114615-82-6 ]
[ 90296-27-8 ]
[ 53581-86-5 ]

Reference： [1] Patent: EP1104754, 2001, A1,

3
[ 114615-82-6 ]
[ 7529-22-8 ]
[ 95656-88-5 ]
[ 130312-02-6 ]

Reference： [1] Patent: US6331545, 2001, B1,

4
[ 114615-82-6 ]
[ 7529-22-8 ]
[ 98977-36-7 ]

Reference： [1] Patent: US2004/19058, 2004, A1,

5
[ 4606-65-9 ]
[ 114615-82-6 ]
[ 24424-99-5 ]
[ 7529-22-8 ]
[ 118156-93-7 ]

Reference： [1] Patent: US2004/19058, 2004, A1,

6
[ 224309-64-2 ]
[ 114615-82-6 ]
[ 7529-22-8 ]
[ 179321-49-4 ]

Reference： [1] Patent: US2004/19058, 2004, A1,

7
[ 114615-82-6 ]
[ 24424-99-5 ]
[ 27489-62-9 ]
[ 50910-54-8 ]
[ 7529-22-8 ]
[ 179321-49-4 ]

Reference： [1] Patent: US2004/19058, 2004, A1,

8
[ 114615-82-6 ]
[ 7529-22-8 ]
[ 127406-55-7 ]

Reference： [1] Patent: US5985901, 1999, A,
[2] Patent: US6156772, 2000, A,

9
[ 4499-86-9 ]
[ 114615-82-6 ]

Reference： [1] Chemistry - A European Journal, 2018, vol. 24, # 18, p. 4556 - 4561

10
[ 20427-56-9 ]
[ 114615-82-6 ]

Reference： [1] Inorganic Chemistry, [2] Inorganic Chemistry, 1991, vol. 30, p. 869 - 871

11
[ 7790-28-5 ]
[ 4499-86-9 ]
[ 114615-82-6 ]

Reference： [1] Chemical Communications, 2016, vol. 52, # 67, p. 10301 - 10304

12
[ 7790-28-5 ]
[ 114615-82-6 ]

Reference： [1] Journal of the Chemical Society, Chemical Communications, 1987, p. 1625 - 1627

13
[ 114615-82-6 ]
[ 881674-06-2 ]
[ 881674-56-2 ]

Reference： [1] Patent: EP1803709, 2007, A1,

[ 114615-82-6 ] Synthesis Path-Downstream 1~21

1
[ 114615-82-6 ]
[ 73842-99-6 ]
[ 89922-82-7 ]

Yield	Reaction Conditions	Operation in experiment
66%	With 4-methylmorpholine N-oxide In dichloromethane; acetonitrile	1.1 Step 1 Step 1 Tetrapropylammonium perruthenate (0.18 g, 5.3 mmol) was added to a mixture of methylene chloride (20 mL) and acetonitrile (2 mL) containing 3-(tert-butyldimethylsilyloxy)-propanol (2 g, 0.01 mmol), N-methylmorpholine N-oxide (1.76 g) and 4 Å molecular sieves. The reaction mixture was stirred at RT overnight and then filtered through a pad of silica gel. The filtrate was concentrated under vacuo to afford 3-(tert-butyldimethylsilyloxy)-propionaldehyde (1.3 g, 66%).
66%	With 4-methylmorpholine N-oxide In dichloromethane; acetonitrile	12.1 Step 1 Step 1 Tetrapropylammonium perruthenate (0.18 g, 5.3 mmol) was added to a mixture of methylene chloride (20 mL) and acetonitrile (2 mL) containing 3-(tert-butyldimethylsilyloxy)-propanol (2 g, 0.01 mmol), N-methylmorpholine N-oxide (1.76 g) and 4 Å molecular sieves. The reaction mixture was stirred at RT overnight and then filtered through a pad of silica gel. The filtrate was concentrated under vacuo to afford 3-(tert-butyldimethylsilyloxy)-propionaldehyde (1.3 g, 66%).

Reference： [1]Current Patent Assignee: ROCHE HOLDING AG - US2003/176484, 2003, A1
[2]Current Patent Assignee: ROCHE HOLDING AG - US2002/52397, 2002, A1

2
[ 114615-82-6 ]
[ 509094-02-4 ]
[ 70187-32-5 ]
[ 509094-03-5 ]

Yield	Reaction Conditions	Operation in experiment
	In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran	32.b Example 32 (b) To a solution of 4-cyclohexylamino-3-nitrobenzyl alcohol (21.0 g, 83 mmol) in DCM (300 mL) was added powdered 4 Å molecular sieves (15 g) and N-methyl morpholine-N-oxide monohydrate (10.8 g, 92.2 mmol). Tetra-n-propylammonium perruthenate (VII) (2.91 g, 8.28 mmol) was then added in a single portion. An initial exotherm was controlled using an ice bath, and then the reaction mixture was stirred at room temperature for 18 hr. The mixture was then reduced to ~100 mL by evaporation, and loaded onto a column of silica (400 g). The column was eluted with acetone:hexane 1:3 and the spot at 0.30 was collected, affording 4-cyclohexylamino-3-nitrobenzaldehyde as a yellow solid. (11.0 g, 44.3 mmol): 1H NMR (CDCl3, 300 MHz) δ9.60 (s, 1 H), 8.32 (s, 1 H), 7.71 (d, J=10 Hz,1 H), 6.73 (d, J=10 Hz, 1 H) 3.46-3.32 (m, 1 H), 1.90-1.15 (m, 10 H).

Reference： [1]Current Patent Assignee: AMGEN INC - US2003/144286, 2003, A1

3
[ 1074-85-7 ]
[ 114615-82-6 ]
[ 1074-86-8 ]

Yield	Reaction Conditions	Operation in experiment
80%	With 4-methylmorpholine N-oxide;silica gel; In dichloromethane;	Step B: Tetrapropylammonium perruthenate (0.3 g, 0.85 mmol) was added in portions to a mixture of alcohol product from Step A (2.5 g, 17 mmol), N-methylmorpholine N-oxide (3.0 g, 25 mmol) and 4 A molecular sieves (3.0 g) in anhydrous methylene chloride (30 mL) at room temperature. The mixture was stirred at room temperature under nitrogen for 1 h and then filtered. The filtrate was concentrated in vacuo, and the residue was purified by chromatography (SiO2, CH2Cl2) to provide indole-4-aldehyde as a white powder (2.0 g, 80%): 1H NMR (300 MHz, CDCl3) δ 10.2 (s, 1H), 8.52 (br s, 1H), 7.64-7.69 (m, 2H), 7.31-7.44 (m, 3H); CI MS m/z=146 [C9H7NO+H]+.

Reference： [1]Patent: US2002/91134,2002,A1

4
[ 114615-82-6 ]
[ 280774-03-0 ]
[ 280774-04-1 ]

Yield	Reaction Conditions	Operation in experiment
	With 4-methyl-morpholine In dichloromethane	272.D D. D. 1-Isopropylpiperidine-4-carboxaldehyde A solution of 1-isopropylpiperidine-4-methanol (0.40 g, 2.5 mmol) and N-methylmorpholine (0.46 g, 3.8 mmol) in methylene chloride (20 mL) was treated with tetrapropylammonium perruthenate (0.089 g, 0.25 mmol). After 3 h, the mixture was concentrated and the residue purified by column chromatography (SiO2: 10% to 20% methanol:methylene chloride) affording 0.20 g (50%) of the title compound. 1NMR; FIA-MS, m/e 156 (m+).

Reference： [1]Current Patent Assignee: ELI LILLY & CO - US6635657, 2003, B1

5
[ 114615-82-6 ]
3,16α-Bis(dimethylthexylsilyl ether) [ No CAS ]
[ 50-27-1 ]
[ 566-76-7 ]

Yield	Reaction Conditions	Operation in experiment
76%	In dichloromethane	27 3,16α-Dihydroxy-17-keto-estra-1,3,5(10)-triene, 3,16α-Bis(dimethyl-thexylsilyl ether) Example 27 3,16α-Dihydroxy-17-keto-estra-1,3,5(10)-triene, 3,16α-Bis(dimethyl-thexylsilyl ether) N-methylmorphonlin (300 mg, 2.22 mmol) and tetrapropylammonium perruthenate (TPAP, 40 mg, 0.11 mmol) were added to a solution of 3,16α,17β-trihydroxy-estra-1,3,5(10)-triene, 3,16α-bis(dimethyl-thexylsilyl ether) (790 mg, 1.38 mmol) in CH2 Cl2 (3.0 ml). The solution was stirred for 6 h at room temperature and was then concentrated at reduced pressure. The residue was purified by column chromatography (heptane-EtOAc, 50:1, 20:1) to give the title compound as an oil (600 mg, 76%). Rf (20:1)=0.33 1 H NMR (CDCl3) δ 0.15 (s, 3H, --SiMe2 --), 0.18 (s, 3H, --SiMe2 --), 0.22 (s, 6H, --SiMe2 --), 0.86 (s, 6H, thexyl), 0.88 (d, 3H, J=6.8 Hz, thexyl), 0.89 (d, 3H, J=6.8 Hz, thexyl), 0.93 (s, 3H, H-18), 0.94 (s, 6H, thexyl), 0.94 (d, 6H, J=6.8 Hz, thexyl), 4.36 (d, 1H, J=7.5 Hz, H-16), 6.55 (d, 1H, J=2.7 Hz, H-4), 6.61 (dd, 1H, J=2.7 Hz, 8.3 Hz, H-2), 7.11 (d, 1H, J=8.3 Hz, H-1).

Reference： [1]Current Patent Assignee: ASTRAZENECA PLC - US6043236, 2000, A

6
[ 114615-82-6 ]
(4-pyridin-3-yl-phenyl)-methanol [ No CAS ]
Å molecular sieves [ No CAS ]
[ 7529-22-8 ]
[ 127406-55-7 ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane;	Step EEE: 4-Pyridin-3-yl-benzaldehyde To a solution of (4-pyridin-3-yl-phenyl)-methanol (20 mg in 1.0 mL methylene chloride) was added 25 mg 4-methylmorpholine N-oxide, 20 mg 4 A molecular sieves and 4 mg tetrapropylammonium perruthenate and the mixture stirred at room temperature. After 2 hours, the mixture was applied to a silica gel column and purified by flash chromatography (hexane:ethyl acetate, 40:60; then 60:40) to give the title compound (11.2 mg).
	In dichloromethane;	4-Pyridin-3-yl-benzaldehyde To a solution of (4-pyridin-3-yl-phenyl)-methanol (20 mg in 1.0 mL methylene chloride) was added 25 mg 4-methylmorpholine N-oxide, 20 mg 4 A molecular sieves and 4 mg tetrapropylammonium perruthenate and the mixture stirred at room temperature. After 2 hours, the mixture was applied to a silica gel column and purified by flash chromatography (hexane:ethyl acetate, 40:60; then 60:40) to give the title compound (11.2 mg).

Reference： [1]Patent: US5985901,1999,A
[2]Patent: US6156772,2000,A

7
[ 114615-82-6 ]
[ 90296-27-8 ]
[ 53581-86-5 ]

Yield	Reaction Conditions	Operation in experiment
	With 4-methyl-morpholine;molecular sieve; In dichloromethane;	[Referential Example 296] 4-Chloro-1-formyl-2-methoxybenzene In methylene chloride (80 ml) was dissolved (4-chloro-2-methoxyphenyl)methanol (3.69 g). Under ice cooling, molecular sieve 4A (4.57 g), N-methylmorpholine (2.81 g) and tetra-n-propylammonium perruthenate (420 mg) were addedto the resulting solution, followed by stirring at room temperature for 2.5 hours. The reaction mixture was distilled under reduced pressure. The residue was subjected to chromatography on a silica gel column (hexane: ethyl acetate = 9:1), whereby the title compound (3.07 g) was obtained as pale yellow oil. 1H-NMR (CDCl3) delta: 3.94(3H,s), 6.99(1H,d,J=2.0Hz), 7.00-7.05(1H,m), 7.77(1H,d,J=8.3Hz), 10.39(1H,s).

Reference： [1]Patent: EP1104754,2001,A1

8
[ 114615-82-6 ]
[ 7529-22-8 ]
[ 95656-88-5 ]
[ 130312-02-6 ]

Yield	Reaction Conditions	Operation in experiment
	silica gel; In dichloromethane;	Part B. Preparation of N-(benzyloxycarbonyl)-3-pyrrolidinone. To a stirring solution of N-(benzyloxycarbonyl)-3-pyrrolidinol (1600 mg, 7.2 mmol) and 4-methylmorpholine oxide (1269 mg, 10.8 mmol, Aldrich) in dry CH2Cl2 (100 mL) with activated molecular sieves (1000 mg) was added tetrapropylammonium perruthenate (127 mg, 0.36 mmol, Aldrich). The reaction was stirred for 1 h and then filtered through a pad of silica gel. The silica gel was washed with EtOAc (500 mL). The organic filtrates were combined and conc. in vacuo to a colorless oil of pure N-(benzyloxycarbonyl)-3-pyrrolidinone. MS (ESI) 220 (M+H).

Reference： [1]Patent: US6331545,2001,B1

9
[ 114615-82-6 ]
[ 881675-57-6 ]
[ 70187-32-5 ]
[ 881676-42-2 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; diisobutylaluminium hydride In tetrahydrofuran; ethyl acetate; toluene; acetonitrile	R.213 1-[(4-Fluorophenyl)sulfonyl]-4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde Reference Example 213 1-[(4-Fluorophenyl)sulfonyl]-4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde Under a nitrogen atmosphere, a solution (40 mL) of methyl 1-[(4-fluorophenyl)sulfonyl]-4-methyl-5-phenyl-1H-pyrrole-3-carboxylate (1.48 g) in tetrahydrofuran was cooled to -78°C, and a 1.5 mol/L solution (7.9 mL) of diisobutylaluminum hydride in toluene was added dropwise over 15 min, and the mixture was further stirred at -78°C for 30 min. 1 mol/L Hydrochloric acid (40 mL) was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with water and saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was dissolved in acetonitrile solution (60 mL), added tetra-n-propylammonium perruthenate (0.14 g), N-methylmorpholine N-oxide hydrate (0.80 g) and molecular sieves 4A powder (4.0 g), and the mixture was stirred at room temperature for 2 hr. The reaction mixture was concentrated under reduced pressure, ethyl acetate (200 mL) was added to the residue, the suspension was filtered through celite, and celite was washed with ethyl acetate. The filtrate was concentrated under reduced pressure, and the residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=19:1→3:1) to give the title compound as a colorless oil (yield 721 mg, 53%). 1H-NMR (CDCl3)δ: 2.03 (3H, s), 6.96-7.04 (4H, m), 7.26-7.42 (5H, m), 8.04 (1H, s), 9.96 (1H, s).

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - EP1803709, 2007, A1

10
[ 114615-82-6 ]
[ 881675-59-8 ]
[ 70187-32-5 ]
[ 881676-44-4 ]

Yield	Reaction Conditions	Operation in experiment
	With diisobutylaluminium hydride In tetrahydrofuran; water; ethyl acetate; toluene; acetonitrile	R.214 2-Methyl-5-phenyl-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde Reference Example 214 2-Methyl-5-phenyl-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde A solution (15 mL) of ethyl 2-methyl-5-phenyl-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carboxylate (980 mg) in tetrahydrofuran was cooled to -78°C, a 1.5 mol/L solution (5.3 mL) of diisobutylaluminum hydride in toluene was added dropwise over 10 min, and the mixture was warmed to 0°C over 2 hr. Water (100 mL) and ethyl acetate (20 mL) were added, and the mixture was stirred at room temperature for 30 min. The reaction mixture was filtered through celite, and the organic layer was separated, washed with saturated brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was dissolved in acetonitrile solution (25 mL), tetra-n-propylammonium perruthenate (93 mg), N-methylmorpholine N-oxide hydrate (466 mg) and molecular sieves 4A powder (500 mg) were added, and the mixture was stirred at room temperature for 2 hr. The reaction mixture was concentrated under reduced pressure, and ethyl acetate (30 mL) was added to the residue. The mixture was filtered through celite, and celite was washed with ethyl acetate. The filtrate was concentrated under reduced pressure, and the residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=19:1→1:1) to give the title compound as a yellow oil (yield 235 mg, 27%). 1H-NMR (CDCl3)δ: 2.93 (3H, s), 6.51 (1H, s), 7.18-7.42 (6H, m), 7.59-7.64 (1H, m), 8.60 (1H, s), 8.77-8.79 (1H, m), 10.03 (1H, s).

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - EP1803709, 2007, A1

11
[ 114615-82-6 ]
[ 881673-81-0 ]
[ 70187-32-5 ]
[ 881673-82-1 ]

Yield	Reaction Conditions	Operation in experiment
	In water; acetonitrile	R.53 5-Bromo-1-(phenylsulfonyl)-1H-pyrrole-3-carbaldehyde Reference Example 53 5-Bromo-1-(phenylsulfonyl)-1H-pyrrole-3-carbaldehyde To a solution (80 mL) of [5-bromo-1-(phenylsulfonyl)-1H-pyrrol-3-yl]methanol (7.1 g) in acetonitrile were added tetra-n-propylammonium perruthenate (0.63 g), N-methylmorpholine N-oxide hydrate (4.2 g) and molecular sieves 4A powder (3.5 g) and the mixture was stirred at room temperature for 2 hr. The reaction mixture was concentrated under reduced pressure, water was added to the residue, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=4:1) to give the title compound as a colorless solid (yield 4.6 g, 71%). 1H-NMR (CDCl3)δ: 6.73 (1H, d, J=2.1 Hz), 7.57-7.63 (2H, m), 7.70-7.75 (1H, m), 7.98-8.02 (2H, m), 8.10 (1H, d, J=2.1 Hz), 9.77 (1H, s).

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - EP1803709, 2007, A1

12
[ 114615-82-6 ]
[ 881674-06-2 ]
[ 881674-56-2 ]

Yield	Reaction Conditions	Operation in experiment
	With diisobutylaluminium hydride; 4-methylmorpholine N-oxide;silica gel; In tetrahydrofuran; water; toluene; acetonitrile;	Reference Example 111 5-(2-Fluorophenyl)-1H-pyrrole-3-carbaldehyde A solution (220 mL) of ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate (11.6 g) in tetrahydrofuran was cooled to -78C, and a 1.5 mol/L solution (100 mL) of diisobutylaluminum hydride in toluene was added dropwise over 10 min. The mixture was stirred at -78C for 1 hr and water (10 mL) was added dropwise over 2 min. The mixture was allowed to warm to room temperature and stirred for 2 hr. To the reaction mixture were added celite and anhydrous magnesium sulfate and the mixture was filtered. The filtrate was concentrated under reduced pressure to give a pale-yellow oil (yield 8.30 g). To a solution (220 mL) of the obtained pale-yellow oil (8.30 g) in acetonitrile were added tetra-n-propylammonium perruthenate (1.75 g), N-methylmorpholine N-oxide (13.5 g) and molecular sieves 4A powder (5 g), and the mixture was stirred at room temperature for 1.5 hr. The reaction mixture was filtered through celite, and the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=7:3?1:1) to give the title compound as yellow crystals (yield 5.6 g, 60%). 1H-NMR (CDCl3)delta: 7.07-7.28 (4H, m), 7.52-7.54 (1H, m), 7.61-7.67 (1H, m), 9.49 (1H, brs), 9.86 (1H, s).

Reference： [1]Patent: EP1803709,2007,A1

13
[ 114615-82-6 ]
[ 881675-54-3 ]
[ 70187-32-5 ]
[ 881676-39-7 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; diisobutylaluminium hydride In tetrahydrofuran; ethyl acetate; toluene; acetonitrile	R.212 4-Methyl-1-[(3-methylphenyl)sulfonyl]-5-phenyl-1H-pyrrole-3-carbaldehyde Reference Example 212 4-Methyl-1-[(3-methylphenyl)sulfonyl]-5-phenyl-1H-pyrrole-3-carbaldehyde Under a nitrogen atmosphere, a solution (60 mL) of ethyl 4-methyl-1-[(3-methylphenyl)sulfonyl]-5-phenyl-1H-pyrrole-3-carboxylate (2.48 g) in tetrahydrofuran was cooled to -78°C, and a 1.5 mol/L solution (13 mL) of diisobutylaluminum hydride in toluene was added dropwise over 15 min, and the mixture was further stirred at -78°C for 30 min. 1 mol/L Hydrochloric acid (60 mL) was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with water and saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was dissolved in acetonitrile solution (100 mL), tetra-n-propylammonium perruthenate (0.21 g), N-methylmorpholine N-oxide hydrate (1.31 g) and molecular sieves 4A powder (6.0 g) were added, and the mixture was stirred at room temperature for 2 hr. The reaction mixture was concentrated under reduced pressure, ethyl acetate (300 mL) was added to the residue, the suspension was filtered through celite, and celite was washed with ethyl acetate. The filtrate was concentrated under reduced pressure, and the residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=19:1→3:1) to give the title compound as a yellow oil (yield 1.76 g, 80%). 1H-NMR (CDCl3)δ: 2.02 (3H, s), 2.25 (3H, s), 6.99-7.43 (9H, m), 8.05 (1H, s), 9.96 (1H, s).

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - EP1803709, 2007, A1

14
[ 114615-82-6 ]
[ 24424-99-5 ]
[ 27489-62-9 ]
[ 50910-54-8 ]
[ 7529-22-8 ]
[ 179321-49-4 ]

Yield	Reaction Conditions	Operation in experiment
84%	In tetrahydrofuran; sodium hydroxide; dichloromethane	52 Preparation of 4-[N-(tert-butyloxycarbonyl)]amino-cyclohexanone: Preparation of 4-[N-(tert-butyloxycarbonyl)]amino-cyclohexanone: A solution of trans-4-aminocyclohexanol hydrochloride (2.67 g, 1.14 mol) in 1 N NaOH (40 mL) was washed with CHCl3 (40 mL), CH2Cl2 (230 mL) and EtOAc (430 mL). The combined organic extracts were dried (Na2SO4), filtered and concentrated in vacuo to afford the desired free base (0.43 g) as a white solid. To a suspension of trans-4-aminocyclohexanol (0.43 g, 4.09 mmol) in THF (20 mL) was added di-tert-butyl dicarbonate (0.89 g, 4.09 mmol) and the mixture stirred at room temperature for 2 hours. The mixture was concentrated under reduced pressure and the resultant crude product was used without further purification in the next reaction. To a suspension of the alcohol from above (~3.7 mmol) and powdered 3 A molecular sieves (0.90 g) in CH2Cl2 (10 mL) was added 4-methylmorpholine N-oxide (0.696 g, 5.95 mmol) and tetrapropylammonium perruthenate (0.089 g, 0.25 mmol) and the mixture stirred overnight. The reaction was concentrated under reduced pressure and purified by column chromatography through a plug of silica gel (ethyl acetate/hexanes, 1:1) to afford the title compound (0.670 g, 84% over 2 steps) as a white solid. 1H NMR (CDCl3) δ 1.45 (br s, 9H), 1.64-1.73 (m, 2H), 2.21-2.27 (m, 2H), 2.37-2.44 (m, 4H), 3.89-3.95 (m, 1H), 4.50 (br s, 1H, NH).

Reference： [1]Current Patent Assignee: SANOFI - US2004/19058, 2004, A1

15
[ 224309-64-2 ]
[ 114615-82-6 ]
[ 7529-22-8 ]
[ 179321-49-4 ]

Yield	Reaction Conditions	Operation in experiment
96%	molecular sieves; In dichloromethane; ethyl acetate;	To a solution of <strong>[224309-64-2](4-hydroxy-cyclohexyl)-carbamic acid tert-butyl ester</strong> (5.80 g, 26.9 mmol) in dry methylene chloride (67 mL) was added in order activated 3 A molecular sieves (6.54 g), 4-methylmorpholine N-oxide (5.04 g, 43.0 mmol) and tetrapropylammonium perruthenate (380 mg, 1.08 mmol). The mixture was stirred at 25 C. for 18 h under nitrogen then the mixture was concentrated. Purification by column chromatography on silica gel with hexane/ethyl acetate (1:1) afforded (4-oxo-cyclohexyl)-carbamic acid tert-butyl ester as a white solid (5.52 g, 96%). 1H NMR (CDCl3) delta 1.46 (s, 9H), 1.64-1.74 (m, 2H), 2.21-2.27 (m, 2H), 2.39-2.45 (m, 4H), 3.97 (bs, 1H), 4.40 (bs, 1H).

Reference： [1]Patent: US2004/19058,2004,A1

16
[ 114615-82-6 ]
[ 3639-21-2 ]
tetra-n-propylammonium bis-2-hydroxy-2-ethylbutyrato(oxo)-ruthenate(V) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In acetone react. of Ru compd. and 2-hydroxy-2-ethylbutyric acid (1:2 mol) over 48 h at 25°C; addn. of hexane pptd. brown crystals; elem. anal.;
	In acetone stirred for 24 h; n-hexane was added, cooled to 5°C for 24 h, ppt. washed with diethyl ether, dried in vac.; elem. anal.;

Reference： [1]Dengel, Andrew C.; Griffith, William P.; O'Mahoney, Caroline A.; Williams, David J. [Journal of the Chemical Society. Chemical communications, 1989, # 22, p. 1720 - 1721]
[2]Dengel, Andrew C.; Griffith, William P. [Inorganic Chemistry, 1991, vol. 30, # 4, p. 869 - 871]

17
[ 7790-28-5 ]
ruthenium(III) chloride trihydrate [ No CAS ]
[ 4499-86-9 ]
[ 114615-82-6 ]

Reference： [1]Chemical Communications,2016,vol. 52,p. 10301 - 10304

18
rhodium(III) chloride hydrate [ No CAS ]
[ 4499-86-9 ]
[ 114615-82-6 ]

Reference： [1]Chemistry - A European Journal,2018,vol. 24,p. 4556 - 4561

19
ruthenium(III) trichloride hydrate [ No CAS ]
[ 4499-86-9 ]
[ 114615-82-6 ]

Reference： [1]European Journal of Organic Chemistry,2019,vol. 2019,p. 303 - 308

20
ruthenium(III) chloride trihydrate [ No CAS ]
[ 4499-86-9 ]
[ 114615-82-6 ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 9614 - 9618

21
[ 114615-82-6 ]
[ 3796-24-5 ]
cobalt(II) acetate monohydrate [ No CAS ]
C₂₆H₂₄Co₃F₉N₃O₁₃Ru [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2020,vol. 141,p. 9859 - 19869

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[ CAS No. 114615-82-6 ]

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[ 114615-82-6 ] Synthesis Path-Upstream 1~13

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