[ CAS No. 22059-22-9 ] {[proInfo.proName]}

Name: 22059-22-9|N'-Hydroxyacetimidamide|98%
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SKU: A371718
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Quality Control of [ 22059-22-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 22059-22-9 ]

CAS No. :	22059-22-9	MDL No. :	MFCD09859749
Formula :	C₂H₆N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	74.08	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 22059-22-9 ]

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	18.85
TPSA :	56.11 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 :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.4
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	-0.85
Consensus Log Po/w :	-0.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.31
Solubility :	151.0 mg/ml ; 2.03 mol/l
Class :	Highly soluble
Log S (Ali) :	0.16
Solubility :	108.0 mg/ml ; 1.46 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.3
Solubility :	147.0 mg/ml ; 1.98 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Safety of [ 22059-22-9 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 22059-22-9 ]

* 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 [ 22059-22-9 ]
Downstream synthetic route of [ 22059-22-9 ]

[ 22059-22-9 ] Synthesis Path-Upstream 1~2

1
[ 4755-77-5 ]
[ 22059-22-9 ]
[ 40019-21-4 ]

Yield	Reaction Conditions	Operation in experiment
63%	With pyridine In dichloromethane for 14 h; Reflux	Scheme 11 : Synthesis of ethyl 3-methyl-l,2,4-oxadiazole-5-carboxylate 2.2mTo a solution of (E)-N'-hydroxyacetimidamide 2.0m (1.0 g, 13.50 mmol, 1 eq.) and pyridine (4.35 mL, 54.0 mmol, 4 eq.) in dry DCM (40 mL) was added at RT ethyloxalyl chloride (2.4 g, 18.0 mmol, 1.3 eq.). The solution was stirred at reflux for 14 hours. The reaction mixture was cooled down to RT and quenched with NH₄C1 sat. (30 mL). The aqueous phase was extracted with DCM (2 x 50 mL). The organic phases were combined, washed with NaHC0₃ sat. (50 mL), dried over MgS0₄, filtered and concentrated under reduced pressure to give 2.2m as yellow oil (1.32 g, 8.45 mmol, 63 percent) which was used in the next step without further purification. LCMS: P = 92 , retention time = 2.0 min, (M+H)⁺: 157.

Reference： [1] Patent: WO2013/50424, 2013, A1, . Location in patent: Page/Page column 116

2
[ 75-05-8 ]
[ 22059-22-9 ]

Yield	Reaction Conditions	Operation in experiment
81%	With phenolphthalein; hydroxylamine hydrochloride; sodium ethanolate In ethanol at 20 - 40℃; for 54 h;	(a) N-Hydroxyethanimidamide To a solution of hydroxylamine hydrochloride (35g, 0.5mol) in ethanol (200ml) was added phenolphthalein (0.05g). Sodium ethoxide solution (324ml, 21percentw/v) was added over 1 hour. After 3 hours, acetonitrile (13.8g) was added, the reaction stirred at room temperature for 2 hours and then heated at 40°C for 48 hours. The reaction was cooled to room temperature, filtered and the solvent removed under reduced pressure. The residue was allowed to stand at room temperature for 48 hours, methanol (1 litre) added and the crude product absorbed on silica. The product was purified on a silica column eluding with 9: 1 dichloromethane: methanol to give the subtitle compound, (20.33g, 81percent). ¹H NMR (d₆-DMSO): δ = 1.60 (3H, s), 5.33 (2H, br), 8.65 (1H, s).
60%	With hydroxylamine; sodium hydroxide In water; acetonitrile at 20℃;	To a solution of 0.57 g (14.2 mmol, 1 eq) of NaOH in 5 ml of water, 1.00 g (14.2 mmol, 1 eq) of hydroxylamine was added. 15 mL of acetonitrile were added dropwise, the mixture wasstirred at room temperature overnight. Acetonitril and water were removed under vacuum and ethanol was added to the crude product. The product was filtered off and washed with ethanol giving 600 mg of the expected product (60percent).1H NMR 400MHz (CDCI)i 1.86 (s, 3H)
15%	Stage #1: With hydroxylamine; sodium ethanolate In ethanol; water at 0 - 35℃; for 72 h; Stage #2: With hydrogenchloride In water	To a solution of hydroxylamine (2.21 g, 67 MMOL) in water (5 mL) was added acetonitrile (3.5 mL, 2.75 g, 67 MMOL). Ethanol was added dropwise until a clear solution resulted. The mixture was cooled to 0°C, and sodium ethoxide (21.7 g of a 21percent solution in ethanol, 67 MMOL) was added. After completion of the addition, the reaction mixture was warmed to 35°C and stirred at that temperature for 3 days. The reaction mixture was then cooled to rt, and the solid residue (NaCI) was removed by filtration and washed with acetonitrile. The filtrate and the washings were combined, the solvents partially evaporated in vacuo, and conc HCI was added until the pH was-1. 0. The solvents were then evaporated until a yellow residue appeared. This residue was dissolved in hot ETOH and reprecipitated by adding diethylether. Needle-like crystals appeared from the solution which were filtered off. The filtrate was saved and kept in the freezer for several days to get a second crop. The product was obtained as colorless crystals (1.12 g, 15percent).APOS;H NMR (400 MHz, DMSO-d6). 6 2.09 (S, 3H), 8.45 (br, s, 1H), 10.64-10. 90 (br, 1H), 12.2-12. 5 (br, 1H).

2.1 g

With hydroxylamine In water at 90℃; for 24 h;

Acetonitrile (40.0 mL) and 50percent hydroxylammne in water (4.20 mL) were heated at reflux at 90°C for 24 h. The reaction mixture was cooled to 0°C and filtered. The residue was dried to give (7)- N-hydroxyethanimidamide (2.1 g, >100percent) as a white crystalline solid.LCMS (Method H): m/z 74 (M+H) (ES*), at 1.86 mm, UV inactive

Reference： [1] Patent: EP1157002, 2005, B1, . Location in patent: Page/Page column 26
[2] Patent: WO2017/50969, 2017, A1, . Location in patent: Page/Page column 14; 15
[3] Patent: WO2004/50650, 2004, A1, . Location in patent: Page 103
[4] Patent: US2004/162276, 2004, A1, . Location in patent: Page 22
[5] Patent: WO2015/118342, 2015, A1, . Location in patent: Page/Page column 68

[ 22059-22-9 ] Synthesis Path-Downstream 1~19

1
[ 78755-81-4 ]
[ 1141922-26-0 ]
8-fluoro-5,6-dihydro-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With molecular sieve; sodium hydride 1) THF, r.t., 2) THF, reflux; Yield given. Multistep reaction;

Reference： [1]Watjen, Frank; Baker, Raymond; Engelstoff, Mogens; Herbert, Richard; MacLeod, Angus; et al. [Journal of Medicinal Chemistry, 1989, vol. 32, # 10, p. 2282 - 2291]

2
[ 71989-14-5 ]
[ 22059-22-9 ]
1,1-dimethylethyl 3-(R)-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-[[(1-aminoethyl)imino]oxy]-4-oxobutanoate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2003,vol. 68,p. 7316 - 7321

3
[ 874-61-3 ]
[ 22059-22-9 ]
N-[(4-oxocyclohexyl)carbonyl]oxy}-ethanimidamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; diisopropyl-carbodiimide; In dichloromethane; at 20℃; for 16h;	2.0 g of <strong>[874-61-3]4-oxocyclohexanecarboxylic acid</strong> are dissolved in 70 ml of dichloromethane in the presence of 1.15 g of N-hydroxyethanimidamide, 1.90 g of hydroxybenzotriazole, and 1.95 g of diisopropylcarbo-diimide. The mixture is stirred at ambient temperature for 16 h. After hydrolysis, a 1N aqueous sodium hydroxide solution is added up to a pH of 12. Extraction is carried out with dichloromethane until the aqueous phase is completely depleted. After drying over MgSO4 and concentration to dryness, the crude obtained is taken up in 10 ml of ethyl acetate. The diisopropyl urea is filtered off and the filtrate is concentrated. 1.38 g of N-[(4-oxo-cyclohexyl)carbonyl]oxy}ethanimidamide are obtained. 10.3: 4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclo-hexanone

Reference： [1]Patent: US2007/149562,2007,A1 .Location in patent: Page/Page column 31

4
[ 22059-22-9 ]
[ 15400-58-5 ]
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,4(1H,3H)-pyrimidinedione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To a suspension of Sodium hydride (120 mg, 3.00 mmol) in THF (15 mL) activated molecular sieves (0.3 nm, beads about 2 mm) were added. Then, N- hydroxyethanimidamide (commercially available from ABCR, 222 mg, 3.00 mmol) dissolved in THF (8 mL) was added.After 15 min. Methyl 2,4-bis(methyloxy)-5-pyrimidinecarboxylate (Prep32, 540 mg, 2.72 mmol) dissolved in THF (12 mL) was added. After 10 min. N,N-Dimethylformamide (DMF) (7.00 mL) was added and the reaction mixture was stirred at 60 0C for 4 h. The reaction mixture was filtered and concentrated under reduced pressure to obtain a red oil (195mg).The residue was dissolved in HCI 4M in dioxane (15mL, psiOmmol) and heated at 9OC for2h. Solvents were evaporated under vaccum to obtain 170mg of the title compound as brown solid. MS (ES) (mlz): 196.12 [M+H]+.

Reference： [1]Patent: WO2009/43883,2009,A1 .Location in patent: Page/Page column 59-60

5
[ 22059-22-9 ]
[ 1109276-89-2 ]
[ 1236792-16-7 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 2-((1r,4r)-4-(4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6(5H)-yl)phenyl)cyclohexyl)acetic acid With oxalyl dichloride In 1,2-dichloro-ethane at 20℃; Cooling with ice; Stage #2: N-hydroxyacetamidine In 1,4-dioxane at 20℃;	2A Preparation of 4-Amino-6-(4-{trans-4-[(3-methyl-1,2A-oxadiazol-5- yl)methyllcvclohexyl}Dhenyl)-7,8-dihvdrooyrimidof5,4-fH1,4loxazeDin-5(6H)-one (2A):; To an ice cooled, stirred mixture of {/rans-4-[4-(4-amino-5-oxo-7,8- dihydropyrimido[5,4-f][1 ,4]oxazepin-6(5H)-yl)phenyl]cyclohexyl}acetic acid (l-1f-1 : 75 mg, 0.19 mmol) in 1 ,2-dichloroethane (0.63 mL) was added oxalyl chloride (0.165 ml_, 1.89 mmol) and the resulting thick slurry was stirred at room temperature for 2 hours. The mixture was concentrated in vacuo, azeotroped with toluene and the resulting solids dissolved in p-dioxane (1.5 mL), N-hydroxyacetamidine (140 mg, 1.9 mmol) added and the mixture stirred at room temperature overnight. The reaction mixture was concentrated in vacuo and chromatographed on silica gel (12 g column, 5-10% methanokdichloromethane over 30 min) to afford 2-{4-[4-(4-amino-5-oxo-7,8-dihydro-5H- 9-oxa-1 ,3,6-triaza-benzocyclohepten-6-yl)-phenyl]-cyclohexyl}-N-{1-[(E)-hydroxyimino]- ethyl}-acetamide, 86 mg.

Reference： [1]Current Patent Assignee: PFIZER INC - WO2010/86820, 2010, A1 Location in patent: Page/Page column 77-78

6
[ 22059-22-9 ]
[ 167631-84-7 ]
[ 1253493-31-0 ]

Yield	Reaction Conditions	Operation in experiment
97%	With potassium carbonate; In toluene; for 24.0h;Reflux;	To a stirred solution of 2.70g (14.29 mmol) of 5-fluoro-lH-indole-2-carboxylic acid methyl ester in 150 mL of toluene 1.59 g (21.4 mmol) of N-hydroxy-acetamidine and 3.0 g (21.7 mmol) of potassium carbonate were added. The reaction mixture was refluxed for 24 h, then cooled and diluted with 60 mL of ethyl acetate and 60 mL of water. The mixture was separated and the organic layer was washed with water and brine, dried over anhydrous magnesium sulfate, filtered and concentrated in vacuo to yield 2.95 (97%) of the title compound as a white solid.
97%	With potassium carbonate; In toluene; for 24.0h;Reflux;	a) 5-Fluoro-2-(3-methyl-[1,2,4]oxadiazol-5-yl)-1H-indole To a stirred solution of 2.70 g (14.29 mmol) of <strong>[167631-84-7]5-fluoro-1H-indole-2-carboxylic acid methyl ester</strong> in 150 mL of toluene 1.59 g (21.4 mmol) of N-hydroxy-acetamidine and 3.0 g (21.7 mmol) of potassium carbonate were added. The reaction mixture was refluxed for 24 h, then cooled and diluted with 60 mL of ethyl acetate and 60 mL of water. The mixture was separated and the organic layer was washed with water and brine, dried over anhydrous magnesium sulfate, filtered and concentrated in vacuo to yield 2.95 (97%) of the title compound as a white solid.

Reference： [1]Patent: WO2012/59776,2012,A1 .Location in patent: Page/Page column 54
[2]Patent: US2013/217702,2013,A1 .Location in patent: Paragraph 0177

7
[ 22059-22-9 ]
[ 146621-92-3 ]
[ 1268635-92-2 ]

Yield	Reaction Conditions	Operation in experiment
66%		Example 26A tert-Butyl {(3-methyl-1,2,4-oxadiazol-5-yl)[3-(trifluoromethyl)phenyl]methyl}carbamate (Racemate) A quantity of 319 mg of <strong>[146621-92-3](DL)-[(tert-butoxycarbonyl)amino][3-(trifluoromethyl)phenyl]acetic acid</strong> (1.0 mmol) in 2 ml of DMF and 6 ml of dichloromethane was admixed with 162 mg (1.2 mmol) of HOBt, 230 mg (1.2 mmol) of EDC, 89 mg (1.2 mmol) of N-hydroxyacetamidine and 261 mul of N,N-diisopropylethylamine and the reaction mixture was stirred at RT overnight. The dichloromethane was removed on a rotary evaporator and the remaining mixture was diluted with ethyl acetate. This organic phase was washed with saturated aqueous sodium hydrogen carbonate solution and then with saturated aqueous sodium chloride solution, dried over sodium sulphate and concentrated on a rotary evaporator to remove the solvent. The residue was heated to reflux in 4 ml of pyridine for 30 minutes, then cooled to RT. The pyridine was removed on a rotary evaporator and the residue was purified by preparative HPLC (Method 10). This gave 237 mg (66% of theory) of the title compound. LC-MS [Method 1]: Rt=0.95 min; MS [ESneg]: m/z=356 (M-H)- 1H-NMR (400 MHz, DMSO-d6): delta [ppm]=1.40 (s, 9H), 2.26-2.35 (m, 3H), 6.29 (d, 1H), 7.60-7.67 (m, 1H), 7.76 (dd, 2H), 7.89 (s, 1H), 8.43 (d, 1H).

Reference： [1]Patent: US2012/208852,2012,A1 .Location in patent: Page/Page column 24

8
[ 4755-77-5 ]
[ 22059-22-9 ]
[ 40019-21-4 ]

Yield	Reaction Conditions	Operation in experiment
63%	With pyridine; In dichloromethane; for 14.0h;Reflux;	Scheme 11 : Synthesis of ethyl 3-methyl-l,2,4-oxadiazole-5-carboxylate 2.2mTo a solution of (E)-N'-hydroxyacetimidamide 2.0m (1.0 g, 13.50 mmol, 1 eq.) and pyridine (4.35 mL, 54.0 mmol, 4 eq.) in dry DCM (40 mL) was added at RT ethyloxalyl chloride (2.4 g, 18.0 mmol, 1.3 eq.). The solution was stirred at reflux for 14 hours. The reaction mixture was cooled down to RT and quenched with NH4C1 sat. (30 mL). The aqueous phase was extracted with DCM (2 x 50 mL). The organic phases were combined, washed with NaHC03 sat. (50 mL), dried over MgS04, filtered and concentrated under reduced pressure to give 2.2m as yellow oil (1.32 g, 8.45 mmol, 63 %) which was used in the next step without further purification. LCMS: P = 92 , retention time = 2.0 min, (M+H)+: 157.

Reference： [1]Patent: WO2013/50424,2013,A1 .Location in patent: Page/Page column 116

9
[ 22059-22-9 ]
[ 1109276-89-2 ]
[ 1236792-16-7 ]

Yield	Reaction Conditions	Operation in experiment
86 mg	Stage #1: 2-((1r,4r)-4-(4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6(5H)-yl)phenyl)cyclohexyl)acetic acid With oxalyl dichloride In 1,2-dichloro-ethane at 20℃; Cooling with ice; Stage #2: N-hydroxyacetamidine In 1,4-dioxane at 20℃;	46 5.1.46 4-Amino-6-(4-{trans-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]cyclohexyl}phenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5(6H)-one (52) To an ice cooled, stirred mixture of 1 (75 mg, 0.19 mmol) in 1,2-dichloroethane (0.63 mL) was added oxalyl chloride (0.165 mL, 1.89 mmol) and the resulting thick slurry was stirred at room temperature for 2 h. The mixture was concentrated in vacuo, azeotroped with toluene and the resulting solids dissolved in p-dioxane (1.5 mL), N-hydroxyacetamidine (140 mg, 1.9 mmol) added and the mixture stirred at room temperature overnight. The reaction mixture was concentrated in vacuo and chromatographed on silica gel (12 g column, 5-10% methanol/dichloromethane over 30 min) to afford 68 as a white solid, 86 mg. To a stirred solution of 68 (37 mg, 0.082 mmol) in dimethylformamide (1.0 mL) was heated under microwave conditions at 120 °C for 5 h. The reaction mixture was concentrated in vacuo and chromatographed on silica gel (12 g column, 2.5-10% methanol/dichloromethane over 30 min) to afford the title compound as a white solid, 23 mg. 1H NMR (400 MHz, chloroform-d) δ 8.24 (s, 1H) 8.12 (br s, 1H) 7.20-7.28 (m, 2H) 7.11-7.19 (m, 2H) 5.67 (br s, 1H) 4.59-4.70 (m, 2H) 3.91-4.01 (m, 2H) 2.76 (d, 2H) 2.43-2.56 (m, 1H) 2.35 (s, 3H) 1.78-1.99 (m, 5H) 1.38-1.56 (m, 2H) 1.13-1.29 (m, 2H). LCMS (ESI) m/z: 435.1 (M+H).

Reference： [1]Dow, Robert L.; Andrews, Melissa P.; Li, Jian-Cheng; Michael Gibbs; Guzman-Perez, Angel; Laperle, Jennifer L.; Li, Qifang; Mather, Dawn; Munchhof, Michael J.; Niosi, Mark; Patel, Leena; Perreault, Christian; Tapley, Susan; Zavadoski, William J. [Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 17, p. 5081 - 5097]

10
[ 316833-32-6 ]
[ 22059-22-9 ]
[ 1467592-45-5 ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: A mixture of appropriate 2-substituent-1H-benzimidazole-4/5-carboxylic acid (1 mmol), EDC·HCl (0.37 g, 2.0 mmol) and HOBt (0.27 g, 2.0 mmol) in DMF or DCM (10 mL) was stirred for 1 h at room temperature. Then N-hydroxyacetamidine (1.05 mmol) was added and stirred for 24 h. 20 mL water was added and the precipitate was filtered, dried. The products were purified on silica gel column.

Reference： [1]Bulletin of the Korean Chemical Society,2013,vol. 34,p. 2297 - 2304

11
[ 22059-22-9 ]
[ 23688-89-3 ]
2-chloro-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
6%	With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; In ethyl acetate; at 65℃;	6-Ch[oropyrazine-2-carboxy[ic acid [CAS RN: 23688-89-3] (700 mg, 4.42 mmo[, 1 .0 eq) in 30 mL ethyl. acetate was treated with T3P solution [50 % in ethyl acetate] (6.57 mL, 11.0 mmol, 2.5 eq) and with N-hydroxyethanimidamide [CAS10 RN: 22059-22-9] (327 mg, 4.42 mmol, 1.0 eq). The resulting solution was stirredat 65 C overnight. The reaction mixture was hydrolysed and extracted with ethyl acetate (3x). The combined organic phases were washed with a saturated sodium bicarbonate solution and with brine. The phases were separated by the use of a Whatman filter. The volatile components of the resulting organic phasewere removed in vacuo and the crude material was purified via preparative HPLC under basic conditions (column: Chromatorex C18, eluent: acetonitrile / 0.2% aqueous ammonia 15:85 -> 55:45) to give 55 mg (6% yield of theory) of the title compound.UPLC-MS (Method 2): R = 0.88 mm; MS (EI0): m/z = 197 [M+H].1H-NMR (400 MHz, DMSO-d6): oe [ppm] = 9.10 (5, 1H), 9.36 (5, 1H), 1xCH3 obscured by solvent signal.

Reference： [1]Patent: WO2015/113927,2015,A1 .Location in patent: Page/Page column 178

12
[ 22059-22-9 ]
[ 88912-26-9 ]
2,5-dichloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%	With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; In ethyl acetate; at 65℃;	2,5-Dichioroisonicotinic acid [CAS RN: 88912-26-9] (500 mg, 2.60 mmo[, 1.0 eq)in 17.7 mL ethyl. acetate was treated with T3P solution [50 percent in ethyl acetate](3.88 mL, 6.51 mmol, 2.5 eq) and with N-hydroxyethanimidamide [CAS-RN:22059-22-9] (193 mg, 2.60 mmol, 1.0 eq). The resulting solution was stirred at65 °C overnight. The reaction mixture was hydrolysed and extracted with ethyl acetate (3x). The combined organic phases were washed with a saturated sodium bicarbonate solution and with brine. The phases were separated by the use of a Whatman filter. The volatile components of the resulting organic phase were removed in vacuo and the crude material was purified via preparativeMPLC (Biotage Isolera; 50 g SNAP cartridge: hexane -> hexane/ethyl acetate2/1) to give 250mg (40percent yield of theory) of the title compound.UPLC-MS (Method 3): R = 1.13 mm; MS (EI0): m/z = 230 [M].1H-NMR (400 MHz, DMSO-d6): oe [ppm] = 8.16 (5, 1H), 8.82 (5, 1H), 1xCH3 obscured by solvent signal.

Reference： [1]Patent: WO2015/113927,2015,A1 .Location in patent: Page/Page column 181; 182

13
[ 101012-12-8 ]
[ 22059-22-9 ]
5-(2-chloro-1,3-thiazol-5-yl)-3-methyl-1,2,4-oxadiazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52%	With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; In ethyl acetate; at 80℃; for 2h;	2-Ch[oro-1,3-thiazo[e-5-carboxy[ic acid [CAS RN: 101012-12-8] (500 mg, 2.96mmo[, 1.0 eq) in 20 mL ethyl. acetate was treated with T3P solution [50 % in ethyl acetate] (4.41 mL, 7.41 mmol, 2.5 eq) and with N-hydroxyethanimidamide [CAS-RN: 22059-22-9] (219 mg, 2.96 mmol, 1.0 eq). The resulting solution was stirred for 2 h at 80 C. The reaction mixture was hydrolysed and extracted with ethyl acetate (3x). The combined organic phases were washed with brine. Afterphase separation via a Whatman-filter the volatile components were removed. The material observed this way 310 mg (52% yield of theory) were used in the following step without further purification.UPLC-MS (Method 1): R = 1 .01 mm; MS (EI0): m/z = 202 [M+H]. 1H-NMR (400 MHz, DMSO-d6): oe [ppm] = 2.40 (5, 3H), 8.59 (5, 1H).

Reference： [1]Patent: WO2015/113927,2015,A1 .Location in patent: Page/Page column 202

14
[ 212650-43-6 ]
[ 22059-22-9 ]
C₁₂H₂₁N₃O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%		General procedure: Step 1: To a stirred solution of N,N-carbonyldiimidazole (3.3 g,20.5 mmol) in acetonitrile compound 13 (4.3 g, 18.6 mmol) wasadded. The mixture was stirred at 45 C for 1 h, and then correspondingcarboximidamide (21.4 mmol) was added. The reactionmixture was stirred overnight at room temperature. The solventwas evaporated under reduced pressure to get a mixture of productand imidazole in quantitative yield which was used in the next stepas is.

Reference： [1]Tetrahedron,2017,vol. 73,p. 750 - 757

15
[ 22059-22-9 ]
[ 261165-05-3 ]
C₁₃H₂₃N₃O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dichloromethane; at 20 - 27℃;	Triethylamine (2.1 mE, 15.0 mmol) and HATU (2.09 g, 5.5 mmol) were added to a solution of (1S,3R)-3- [(tert-butoxycarbonyl)amino]cyclopentanecarboxylic acid (1.13 g, 5.0 mmol) and N-hydroxyethanimidamide (0.37 g, 5.0 mmol) in DCM (25 mE) and the resulting mixture was stirred at RT overnight. The reaction mixture was diluted with sat. aq. NaHCO3 and extracted with DCM (x3). The combined organic phases were passed through a phase separator cartridge and concentrated in-vacuo to give the crude uncyclised product, which was immediately dissolved in THF (50 mE), treated with Cs2CO3 (3.26 g, 10 mmol) and heated at reflux at 70 C. overnight. The reaction mixture was concentrated to remove the THF and the residue was partitioned between sat. aq. NaHCO3 and EtOAc. The phases were separated and the aqueous phase was extracted thrther with EtOAc (x2). The combined organic phases were passed through a phase separator cartridge and concentrated. The crude residue was purified by flash chromatography (normal silica, mesh size: 60-120, 0% to 10% MeOH inDCM) to give tert-butyl [(1R,35)-3-(3-methyl-1 ,2,4-oxadi- azol-5-yl)cyclopentyl]carbamate (1.15 g, 87%).

Reference： [1]Patent: US2018/105491,2018,A1 .Location in patent: Paragraph 0567; 0773; 0774; 0777

16
[ 22059-22-9 ]
[ 14719-37-0 ]
[ 253196-35-9 ]

Yield	Reaction Conditions	Operation in experiment
		Molecular sieve 4 A (500 mg) was added to a solution of N-hydroxyacetamidine (1.09 g, 14.76 mmol) in THF (20 mL). The mixture was stirred at 20° C. for 30 minutes. Then NaH (590 mg, 14.8 mmol, 60percent in mineral oil) was added and the mixture was heated at 50° C. for 30 minutes. Then the mixture was cooled to 20° C. and <strong>[14719-37-0]ethyl 2-((tert-butoxycarbonyl)amino)acetate</strong> (1 g, 4.92 mmol) was added. The mixture was heated at 80° C. for 2 hours. Water (5 mL) was added. The mixture was extracted with ethyl acetate (20 mL*2). The combined organic phases were washed with H2O (20 mL), brine (20 mL), dried over Na2SO4, filtered and concentrated. The residue was purified by flash chromatography on silica gel (0percent?50percent ethyl acetate in petroleum ether) to give tert-butyl ((3-methyl-1,2,4-oxadiazol-5-yl)methyl)carbamate.

Reference： [1]Patent: US2018/179200,2018,A1 .Location in patent: Paragraph 0389; 0390

17
[ 17874-79-2 ]
[ 22059-22-9 ]
C₁₀H₁₁N₃O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
22.72%		To a solution of 5-(methoxycarbonyl)picolinic acid (0.60 g, 3.31 mmol) in DCM (30 mL) was added oxalyl chloride (0.580 mL, 6.62 mmol) and the resulting reaction mixture was stirred at ambient temperature 1 h. The reaction was evaporated under reduced pressure. The residue was redissolved in THF (20 mL) and added TEA (2.31 ml, 16.56 mmol) followed by (E)-N'-hydroxyacetimidamide (0.37 g, 4.97 mmol). The resulting reaction mixture was stirred at ambient temperature 2 h. The reaction mixture was diluted with water (30 mL) and extracted with ethyl acetate (2 x 50 mL). The combined organic layers were washed with brine (50 mL), dried over anhydrous sodium sulfate and evaporated under reduced pressure. The residue was purified by column chromatography (Redisep-40 g, 0-100% EtOAc/n-Hexane)) to obtain Intermediate 185A (0.18 g, 22.72 %) as an off-white solid.1H NMR (400 MHz, DMSO-d^) delta ppm 1.83 (s, 3 H), 3.93 (s, 3 H), 6.47 (br.s, 2 H), 8.29 (dd, J = 0.80, 8.40 Hz, 1 H), 8.42 (dd, J = 2.00, 8.00 Hz, 1 H), 9.17 (s, 1 H). LCMS (Method-L): retention time 0.61 min, [M+1] 238.1.

Reference： [1]Patent: WO2018/222795,2018,A1 .Location in patent: Page/Page column 307

18
[ 22059-22-9 ]
[ 898746-35-5 ]
N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; at 30℃; for 12.0h;	To a solution of lH-pyrrolo[2,3-b]pyridine-6-carboxylic acid (1 g, 6.17 mmol, 1 eq) in MeCN (10 mL) was added HOBt (1.67 g, 12.33 mmol, 2 eq), EDCI (2.36 g, 12.33 mmol, 2 eq), N- hydroxyacetamidine (913.77 mg, 12.33 mmol, 2 eq), and DIPEA (3.99 g, 30.84 mmol, 5.37 mL, 5 eq). The mixture was stirred at 30 C for 12 h. Then it was concentrated under reduced pressure to afford the title compound (1.5 g, crude) as white solid which was used directly without further purification.

Reference： [1]Patent: WO2019/143719,2019,A1 .Location in patent: Paragraph 200; 201

19
[ 129425-81-6 ]
[ 22059-22-9 ]
[ 2650589-10-7 ]

Yield	Reaction Conditions	Operation in experiment
40%	Stage #1: 4-(5,6-dimethoxybenzo[b]thiophen-2-yl)-4-oxobutanoic acid With 4-methyl-morpholine; isobutyl chloroformate In tetrahydrofuran at -78℃; for 0.25h; Stage #2: acetamide oxime In tetrahydrofuran at 20℃; for 1h; Stage #3: With pyridine Reflux;	70 Example 70: Synthesis of Compound S2 Compound 13 (200mg, 0.68mmol) and N-methylmorpholine (0.22mL, 2.04mmol) were dissolved in anhydrous THF (5mL), placed at -78°C, and chloromethyl isobutyl ester (97μL, 0.75 mmol) was added dropwise to the above solution, and the reaction was stirred at this temperature for 15 min. Then compound 14 (51 mg, 0.68 mmol) was added to the above solution, the temperature was slowly raised to room temperature, and the reaction was stirred at room temperature for 1 h. After the reaction was completed, water was added to quench the reaction, the solvent was distilled off under reduced pressure, extracted with ethyl acetate (5 mL×3), the organic phases were combined, dried over anhydrous sodium sulfate, filtered, and concentrated to obtain the residue directly into the next reaction.The above reaction residue was dissolved in pyridine, heated to reflux, and reacted overnight. After the reaction was completed, it was cooled to room temperature, and water was added to quench the reaction. The solvent was evaporated under reduced pressure, extracted with ethyl acetate (5 mL×3), the organic phases were combined, dried over anhydrous sodium sulfate, filtered, concentrated, and separated and purified by column chromatography to obtain compound S2 (90 mg, 40%).

Reference： [1]Current Patent Assignee: CHINA PHARMACEUTICAL UNIVERSITY - CN112898286, 2021, A Location in patent: Paragraph 0624-0627

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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ 22059-22-9 ] Synthesis Path-Upstream 1~2

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