[ CAS No. 29342-05-0 ] {[proInfo.proName]}

Name: 29342-05-0|6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one|97%
Brand: Ambeed
SKU: A333509
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Quality Control of [ 29342-05-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 29342-05-0 ]

Product Details of [ 29342-05-0 ]

CAS No. :	29342-05-0	MDL No. :	MFCD00599441
Formula :	C₁₂H₁₇NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCKYRAXSEDYPSA-UHFFFAOYSA-N
M.W :	207.27	Pubchem ID :	2749
Synonyms :	HOE296b;Penlac	Chemical Name :	6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one

Calculated chemistry of [ 29342-05-0 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.1
TPSA :	42.23 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.51 mg/ml ; 0.00246 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.651 mg/ml ; 0.00314 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.901 mg/ml ; 0.00435 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Safety of [ 29342-05-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 29342-05-0 ]

* 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 [ 29342-05-0 ]
Downstream synthetic route of [ 29342-05-0 ]

[ 29342-05-0 ] Synthesis Path-Upstream 1~10

1
[ 41621-49-2 ]
[ 29342-05-0 ]

Yield	Reaction Conditions	Operation in experiment
84%	With hydrogenchloride In water	The reaction of Scheme 1 prepares a ciclopirox from a olamine salt thereof. Briefly, ciclopirox olamine (5 g, 18.6 mmol) can be dissolved in 2 N HCl, extracted with EtOAc, and precipitated with hexane in order to obtain ciclopirox (about an 84percent yield).
84%	With hydrogenchloride In water; ethyl acetate	[094] In one embodiment, the present invention provides a method of preparing 6- cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one, which method can include reactionScheme 1 as shown in Figure 1. The reaction of Scheme 1 prepares a ciclopirox from anolamine salt thereof. Briefly, ciclopirox olamine (5 g, 18.6 mmol) can be dissolved in 2 NHC1, extracted with EtOAc, and precipitated with hexane in order to obtain ciclopirox(about an 84percent yield).

Reference： [1] Patent: US2015/111858, 2015, A1, . Location in patent: Paragraph 0062
[2] Patent: WO2016/77346, 2016, A1, . Location in patent: Paragraph 094

2
[ 924-50-5 ]
[ 2719-27-9 ]
[ 29342-05-0 ]

Yield	Reaction Conditions	Operation in experiment
34%	Stage #1: With aluminum (III) chloride In dichloromethane for 3 h; Reflux Stage #2: With hydroxylamine hydrochloride; sodium acetate In methanol; water at 20 - 30℃; for 20 h; Stage #3: With sodium hydroxide In methanol; water at 20℃; for 1 h;	30g of aluminum trichloride dissolved in 50ml of dichloromethane, dropwise under stirring into the mixed solution, and HBTA-2 HBTA-02, the control is completed in 20min dropwise, slowly and stirring was continued at reflux for 3 hours on a water bath, until no evolution of hydrogen chloride gas, cooled, slowly poured into ice water 100ml and a mixture of 100ml of concentrated hydrochloric acid, the organic layer was separated, the aqueous phase was extracted with dichloromethane, the combined organic phases were washed with sodium bicarbonate solution and then with water until neutral, dried over anhydrous magnesium sulfate, and evaporated dichloro methane, distillation under reduced pressure collecting 179 / 266Pa distillate, the product 5-oxo-3-methyl-5-cyclohexyl-3-pentenoate 16.7g, 75percent yield. In step (4), a mixture of 11.2g of HBTA-3A and the HBTA-3B, 4.1g of hydroxylamine hydrochloride, dubbed 8ml methanol solution at room temperature with stirring, was added 15ml water and 4.5g of sodium acetate dubbed aqueous solution, vigorously stirred at 30 20 hours and then added to 8ml of 4g of sodium hydroxide aqueous solution under cooling dubbed stirred at room temperature for 1 hour, extracted with benzene, the aqueous solution was acidified to pH 6, a precipitate was filtered, the aqueous phase continue was acidified to pH 3, and extracted with methylene chloride, methylene chloride recovered, concentrated hydrochloric acid was added to the residue, a precipitate was filtered and the precipitate washed twice was recrystallized from ethanol and washed with an aqueous solution to give the product 5g, 34percent yield.

Reference： [1] Patent: CN107417608, 2017, A, . Location in patent: Paragraph 0031; 0033; 0039; 0040-0042
[2] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 8 a, p. 1311 - 1316

3
[ 504-29-0 ]
[ 14818-35-0 ]
[ 29342-05-0 ]

Reference： [1] Patent: US3972888, 1976, A,

4
[ 288-32-4 ]
[ 14818-35-0 ]
[ 29342-05-0 ]

Reference： [1] Patent: US3972888, 1976, A,
[2] Patent: US3972888, 1976, A,

5
[ 504-29-0 ]
[ 1824-81-3 ]
[ 14818-35-0 ]
[ 29342-05-0 ]

Reference： [1] Patent: US3972888, 1976, A,

6
[ 14818-35-0 ]
[ 29342-05-0 ]

Reference： [1] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 8 a, p. 1311 - 1316

7
[ 100848-70-2 ]
[ 29342-05-0 ]

Reference： [1] Journal of Organic Chemistry, 2017, vol. 82, # 4, p. 2059 - 2066

8
[ 541-47-9 ]
[ 29342-05-0 ]

Reference： [1] Patent: CN107417608, 2017, A,

9
[ 98-89-5 ]
[ 29342-05-0 ]

Reference： [1] Patent: CN107417608, 2017, A,

10
[ 29342-05-0 ]
[ 141-43-5 ]
[ 41621-49-2 ]

Reference： [1] Patent: CN107417608, 2017, A, . Location in patent: Paragraph 0031; 0033; 0044; 0045

[ 29342-05-0 ] Synthesis Path-Downstream 1~41

1
[ 14818-35-0 ]
[ 29342-05-0 ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1981,vol. 31,p. 1311 - 1316

2
[ 924-50-5 ]
[ 2719-27-9 ]
[ 29342-05-0 ]

Yield	Reaction Conditions	Operation in experiment
34%		30g of aluminum trichloride dissolved in 50ml of dichloromethane, dropwise under stirring into the mixed solution, and HBTA-2 HBTA-02, the control is completed in 20min dropwise, slowly and stirring was continued at reflux for 3 hours on a water bath, until no evolution of hydrogen chloride gas, cooled, slowly poured into ice water 100ml and a mixture of 100ml of concentrated hydrochloric acid, the organic layer was separated, the aqueous phase was extracted with dichloromethane, the combined organic phases were washed with sodium bicarbonate solution and then with water until neutral, dried over anhydrous magnesium sulfate, and evaporated dichloro methane, distillation under reduced pressure collecting 179 / 266Pa distillate, the product 5-oxo-3-methyl-5-cyclohexyl-3-pentenoate 16.7g, 75% yield. In step (4), a mixture of 11.2g of HBTA-3A and the HBTA-3B, 4.1g of hydroxylamine hydrochloride, dubbed 8ml methanol solution at room temperature with stirring, was added 15ml water and 4.5g of sodium acetate dubbed aqueous solution, vigorously stirred at 30 20 hours and then added to 8ml of 4g of sodium hydroxide aqueous solution under cooling dubbed stirred at room temperature for 1 hour, extracted with benzene, the aqueous solution was acidified to pH 6, a precipitate was filtered, the aqueous phase continue was acidified to pH 3, and extracted with methylene chloride, methylene chloride recovered, concentrated hydrochloric acid was added to the residue, a precipitate was filtered and the precipitate washed twice was recrystallized from ethanol and washed with an aqueous solution to give the product 5g, 34% yield.

Reference： [1]Patent: CN107417608,2017,A .Location in patent: Paragraph 0031; 0033; 0039; 0040-0042
[2]Arzneimittel-Forschung/Drug Research,1981,vol. 31,p. 1311 - 1316

Yield	Reaction Conditions	Operation in experiment
		Good results are obtained when using a solution which contains one or more of the compounds and/or their salts from the group ... 2-hydroxy-3-methoxy-benzohydroxamic acid 2-hydroxy-5-methoxy-benzohydroxamic acid 2-hydroxy-3-methyl-isocarbostyril 4-chloro-N-methyl-benzohydroxamic acid 6-cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone.
		Solution according to one of the previous claims, which contains one or more of the compounds and/or their salts from the group ... 2-hydroxy-3-methoxy-benzohydroxamic acid 2-hydroxy-5-methoxy-benzohydroxamic acid 2-hydroxy-3-methyl-isocarbostyril 4-chloro-N-methyl-benzohydroxamic acid 6-cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone.
		12. Isopropyl alcohol: 27.0% Ethyl acetate: 27.0% 50% solution of a copolymer of methyl vinyl ether and monobutyl maleate in isopropyl alcohol: 34.0% 1-Hydroxy-4-methyl-6-cyclohexyl-2-pyridone: 12.0%

Compounds that can be prepared by the process of the invention are, for example, the following: ... 1-hydroxy-3,4,6-trimethyl-2-pyridone, 1-hydroxy-4-methyl-6-ethyl-2-pyridone, 1-hydroxy-4,6-dimethyl-5-ethyl-2-pyridone, 1-hydroxy-3-ethyl-4-methyl-6-isobutyl-2l -pyridone, 1-hydroxy-4-methyl-6-cyclohexyl-2-pyridone, 1-hydroxy-4-methyl-6-cyclohexylmethyl-2-pyridone, 1-hydroxy-4-methyl-6-(beta-cyclohexylethyl)-2-pyridone, 1-hydroxy-3,4-dimethyl-6-cyclopentyl-2-pyridone, ...

4
[ 288-32-4 ]
[ 14818-35-0 ]
[ 29342-05-0 ]

Yield	Reaction Conditions	Operation in experiment
	With hydroxylamine sulfate;	EXAMPLE 13 20 g of 4-methyl-6-cyclohexyl-2-pyrone, 8 g of hydroxylamine sulfate and 50 g of imidazole were heated to 90 C. Further 10 g of hydroxylamine sulfate were added portionwise in the course of 3 hours. After a reaction time of 5 hours, the mixture was worked up. 11.8 g of 1-hydroxy-4-methyl-6-cyclohexyl-2-pyridone melting at 143 C were obtained.
	With hydroxylamine sulfate;	EXAMPLE 14 2 g of 4-methyl-6-cyclohexyl-2-pyrone, 1.2 g of hydroxylamine sulfate and 5 g of imidazole were heated for 1 hour to 110 C. The yield of 1-hydroxy-4-methyl-6-cyclohexyl-2-pyridone, melting up to 143 C, was 1.01 g. When carrying out the reaction by heating for 15 minutes to 150 C, the yield was 0.94 g.

Reference： [1]Patent: US3972888,1976,A
[2]Patent: US3972888,1976,A

5
[ 504-29-0 ]
[ 14818-35-0 ]
[ 29342-05-0 ]

Yield	Reaction Conditions	Operation in experiment
	With hydroxylamine hydrochloride; In dichloromethane;	EXAMPLE 1 2 g of 4-methyl-6-cyclohexyl-2-pyrone were heated with 1 g of hydroxylamine hydrochloride and 5 g of 2-aminopyridine to 80 C for 8 hours. The reaction mixture was then dissolved in methylene chloride, the amine was removed by shaking with dilute hydrochloric acid, the reaction product was extracted from the organic phase by means of dilute sodium hydroxide solution and the alkaline solution was acidified with acetic acid to a pH-valve of 6. The 1-hydroxy-4-methyl-6-cyclohexyl-2pyridone precipitated in crystalline form. It was filtered off with suction, washed with water and dried. The yield was 1.05 g (49 % of the theory); melting point 143 C (Calc.: 6.8 % N, found: 6.8 % N).

Reference： [1]Patent: US3972888,1976,A

6
[ 504-29-0 ]
[ 1824-81-3 ]
[ 14818-35-0 ]
[ 29342-05-0 ]

Yield	Reaction Conditions	Operation in experiment
	With hydroxylamine;	EXAMPLE 11 2 g of 4-methyl-6-cyclohexyl-2-pyrone and 1 g of hydroxylamine were dissolved in a mixture of 1.5 g of 2-aminopyridine and 4.5 g of 2-amino-6-methylpyridine and stored for 9 days at room temperature. After the usual working up, there were obtained 0.79 g (37 %) of 1-hydroxy-4-methyl-6-cyclohexyl-2-pyridone melting at 143 C.

Reference： [1]Patent: US3972888,1976,A

7
[ 29342-05-0 ]
[ 98-88-4 ]
[ 1351572-55-8 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; In dichloromethane; at 7℃; for 1.5h;	Example 11; Preparation of compounds 334 to 338; [00285] Compounds 334 to 338 are prepared according to the procedure as described in Scheme E5.[00286] Preparation of 6-cyclohexyl-4-methyl-2-oxopyridin-l(2H)-yl benzoate 338.To 6-cyclohexyl-l-hydroxy-4-methylpyridin-2(lH)-one (0.5 g) in CH2CI2 (20 mL) were added DMAP (0.44 g) and PhCOCl (0.5 mL) at 7 C. After the mixture was stirred at 7 C for 90 min, solvent was partially removed in vaccum. Water (20 mL) and ethyl acetate (20 mL) were added. The organic layer was collected and concentrated. The desired compound was recrystallized from ethyl acetate and petrelum ether to yield compound 338 (0.22 g).Scheme E5334 (R2 = Me)335 (R2 = Et)336 (R2 = iPr)337 (R2 = tBu)338 (R2 = Ph)

Reference： [1]Patent: WO2011/153197,2011,A1 .Location in patent: Page/Page column 98-99

8
[ 41621-49-2 ]
[ 29342-05-0 ]

Yield	Reaction Conditions	Operation in experiment
Ca. 84%	With hydrogenchloride; In water;	The reaction of Scheme 1 prepares a ciclopirox from a olamine salt thereof. Briefly, ciclopirox olamine (5 g, 18.6 mmol) can be dissolved in 2 N HCl, extracted with EtOAc, and precipitated with hexane in order to obtain ciclopirox (about an 84percent yield).
84%	With hydrogenchloride; In water; ethyl acetate;	[094] In one embodiment, the present invention provides a method of preparing 6- cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one, which method can include reactionScheme 1 as shown in Figure 1. The reaction of Scheme 1 prepares a ciclopirox from anolamine salt thereof. Briefly, ciclopirox olamine (5 g, 18.6 mmol) can be dissolved in 2 NHC1, extracted with EtOAc, and precipitated with hexane in order to obtain ciclopirox(about an 84percent yield).

Reference： [1]Patent: US2015/111858,2015,A1 .Location in patent: Paragraph 0062
[2]Patent: WO2016/77346,2016,A1 .Location in patent: Paragraph 094

9
[ 29342-05-0 ]
[ 229625-50-7 ]
di-tert-butyl (((6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-yl)oxy)methyl) phosphate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride; at 0 - 20℃; for 2.5h;	In one embodiment, the present invention provides a method of preparing a prodrug of 6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one (i.e., ((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl phosphate disodium salt), which method can include reaction Scheme 3 as shown in FIG. 3. The reaction Scheme 3 reacts ciclopirox with di-tert-butyl(choloromethyl)phosphate to form a ciclopirox-POM that includes a disodium salt. Briefly, ciclopirox (0.257 g, 1.25 mmol) and di-tert-butyl(choloromethyl)phosphate (0.450 g, 1.74 mmol) are dissolved in 5 mL and reacted with 60% NaH (0.62 g, 154. mmol) at 0 C. for 30 minutes and then room temperature for 2 hours before being quenched with water, and then the solvent is removed and process through a separation column with EA/H (1:1) to yield di-tert-butyl (((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl) phosphate, which was confirmed via TLC. The di-tert-butyl (((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl) phosphate was then dissolved in 10 mL THF/CH2Cl2 (3:1), and incubated at room temperature for 2 hours before the solvent was removed and purified via RPHPLC, and then equamolar Na2CO3 in water/ACN was added and lyophilized to obtain ((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl dihydrogen phosphate (14 mg, 0.044 mmol) and ((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl phosphate disodium salt (15.89 mg), which is referred to herein as the primary ciclopirox-POM prodrug.
	With sodium hydride; In mineral oil; at 0 - 20℃; for 2.5h;	[096] In one embodiment, the present invention provides a method of prep aring a pro drug of 6-cyclohexyl- 1 -hydroxy-4-methylpyridin-2( 1 H)-one (i.e., ((6-cyclohexyl-4- methylpyridin- 1 (2H)-yl)oxy)methyl phosphate disodium salt), which method can includereaction Scheme 3 as shown in Figure 3. The reaction Scheme 3 reacts ciclopirox with ditert-butyl(choloromethyl)phosphate to form a ciclopirox-POM that includes a disodium salt. Briefly, ciclopirox (0.25 7 g, 1.25 mmol) and di-tert-butyl(choloromethyl)phosphate (0.450 g, 1.74 mmol) are dissolved inS mL and reacted with 60% NaH (0.62g, 154. mmol) at 0C for 30 minutes and then mom temperature for 2 hours before being quenched withwater, and then the solvent is removed and process thmugh a separation column with EA/H (1:1) to yield di-tert-butyl (((6-cyclohexyl-4-methylpyridin- 1 (2H)-yl)oxy)methyl) phosphate, which was confirmed via TLC. The di-tert-butyl (((6-cyclohexyl-4- methylpyridin-1(2H)-yl)oxy)methyl) phosphate was then dissolved in 10 mL THF/CH2C12 (3:1), and incubated at room temperature for 2 hours before the solvent was removed andpurified via RPHPLC, and then equamolar Na2CO3 in water/ACN was added and lyophilized to obtain ((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl dthydrogen phosphate (14 mg, 0.044 mmol) and ((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl phosphate disodium salt (15.89 mg), which is referred to herein as the primary ciclopirox5 POM prodrug.

Reference： [1]Patent: US2015/111858,2015,A1 .Location in patent: Paragraph 0064
[2]Patent: WO2016/77346,2016,A1 .Location in patent: Paragraph 096

10
[ 29342-05-0 ]
[ 258516-84-6 ]
dibenzyl (((6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-yl)oxy)methyl) phosphate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67%	With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20℃; for 1.5h;	In one embodiment, the present invention provides another method of preparing a prodrug dibenzyl (((6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-yl)oxy)methyl) phosphate, which is shown by Scheme 6 of FIG. 6. Briefly, Ciclopirox (1 g, 4.82 mmol) is dissolved in 20 mL DMF with dibenzyl(choloromethyl)phosphate (2 g, 6.12 mmol) along with 60% NaH (0.375 g) and incubated at 0 C. for 30 minutes and then at room temperature for 1 hour before being quenched with water. The solvent is then removed, and the product is dissolved in EtOAc, washed with water, solvent is removed, and processed through a separation column with EA/H 1:2, and RPHPLC in order to yield 67% dibenzyl (((6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-yl)oxy)methyl) phosphate (1.616 g).
67%	With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 0 - 20℃; for 1.5h;	[0102] In one embodiment, the present invention provides a method of preparing a prodrug dibenzyl (((6-cyclohexyl-4-methyl-2-oxopyridin- 1 (2H)-yl)oxy)methyl) phosphate, which is shown by Scheme 6 of Figure 6. Briefly, ciclopirox (0.43 1 g, 2.08 mmol) is dissolved in 10 mL DMF with dibenzyl(choloromethyl)phosphate (0.920 g, 2.81 mmol) along with60% NaH (0.096 g, 2.38 mmol) and incubated at 0C for 30 minutes and then at room temperature for 1 hour before being quenched with water. The solvent is then removed and processed through a separation column with EA/H 1:1 in order to yield dibenzyl (((6- cyclohexyl-4-methyl-2-oxopyridin- 1 (2H)-yl)oxy)methyl) phosphate, which is confirmedvia the TLC as shown.

Reference： [1]Patent: US2015/111858,2015,A1 .Location in patent: Paragraph 0070; 0073
[2]Patent: WO2016/77346,2016,A1 .Location in patent: Paragraph 0105

11
[ 29342-05-0 ]
((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl phosphate disodium salt [ No CAS ]

Reference： [1]Patent: US2015/111858,2015,A1
[2]Patent: US2015/111858,2015,A1
[3]Patent: US2015/111858,2015,A1
[4]Patent: US2015/111858,2015,A1
[5]Patent: US2015/111858,2015,A1

12
[ 29342-05-0 ]
((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl dihydrogen phosphate [ No CAS ]

Reference： [1]Patent: US2015/111858,2015,A1
[2]Patent: US2015/111858,2015,A1
[3]Patent: US2015/111858,2015,A1

13
[ 29342-05-0 ]
tert-butyl (((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl) hydrogen phosphate [ No CAS ]

Reference： [1]Patent: US2015/111858,2015,A1

14
[ 29342-05-0 ]
6-cyclohexyl-1-hydroxy-4-methyl-1H-pyridine-2-thione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
700 mg	With tetraphosphorus decasulfide; In toluene; at 80℃; for 5h;Inert atmosphere;	A solution of 6-cyclohexyl-1-hydroxy-4-methyl-1H-pyridin-2-one (2.87 g) and P2S5 (7.2 g) in toluene (140 mL) was stirred at 80 C. under N2 for about 5 hrs. The reaction was monitored by TLC. The reaction mixture was then diluted with ethyl acetate and washed with aqueous Na2CO3 solution. The organic layer was dried and concentrated. The crude product was purified by flash chromatography to give 6-cyclohexyl-1-hydroxy-4-methyl-1H-pyridine-2-thione 2 (700 mg).

Reference： [1]Patent: US2015/368202,2015,A1 .Location in patent: Paragraph 0594

15
[ 29342-05-0 ]
[ 74-88-4 ]
6-cyclohexyl-1-methoxy-4-methyl-1H-pyridin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.15 g	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere;	A mixture of 6-cyclohexyl-1-hydroxy-4-methyl-1H-pyridin-2-one (0.35 g), K2CO3 (0.8 g), and MeI (0.4 g) in DMF (20 mL) was stirred at room temperature under N2 for several hours. The reaction was monitored by TLC. After the reaction was complete, the reaction mixture was diluted with ethyl acetate and then washed with water. The organic layer was dried and concentrated. The crude product was purified by flash chromatography to give 6-cyclohexyl-1-methoxy-4-methyl-1H-pyridin-2-one 1 (0.15 g).

Reference： [1]Patent: US2015/368202,2015,A1 .Location in patent: Paragraph 0592; 0593

16
[ 29342-05-0 ]
((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl dihydrogen phosphate [ No CAS ]
((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl phosphate disodium salt [ No CAS ]

Reference： [1]Patent: WO2016/77346,2016,A1
[2]Patent: WO2016/77346,2016,A1

17
[ 29342-05-0 ]
((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl phosphate disodium salt [ No CAS ]

Reference： [1]Patent: WO2016/77346,2016,A1
[2]Patent: WO2016/77346,2016,A1

18
2-methoxy-4-methylpyridine N-oxide [ No CAS ]
[ 29342-05-0 ]

Reference： [1]Journal of Organic Chemistry,2017,vol. 82,p. 2059 - 2066

19
[ 100848-70-2 ]
[ 29342-05-0 ]

Reference： [1]Journal of Organic Chemistry,2017,vol. 82,p. 2059 - 2066

20
2-cyclohexyl-6-methoxy-4-methylpyridine N-oxide [ No CAS ]
[ 29342-05-0 ]

Reference： [1]Journal of Organic Chemistry,2017,vol. 82,p. 2059 - 2066

21
[ 29342-05-0 ]
[ 141-43-5 ]
[ 41621-49-2 ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate; at 50.0℃; for 0.5h;	The HBTA-4 1- hydroxy-4-methyl-6-cyclohexyl -2 (1H) - pyridone was dissolved in 35ml of ethyl acetate, then 2-aminoethanol was added, and vigorous stirring at 50 deg.] C to precipitate quickly crystals, stirring was continued for 30min, cooled to room temperature, filtered off with suction, washed with ethyl acetate, and dried 45 deg.] C, as a white powdery product ciclopirox.

Reference： [1]Patent: CN107417608,2017,A .Location in patent: Paragraph 0031; 0033; 0044; 0045

22
[ 541-47-9 ]
[ 29342-05-0 ]

Reference： [1]Patent: CN107417608,2017,A

23
[ 98-89-5 ]
[ 29342-05-0 ]

Reference： [1]Patent: CN107417608,2017,A

24
[ 29342-05-0 ]
[ 19715-49-2 ]
6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-yl 4-(dimethylamino)benzenesulfonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67%	With pyridine; at 20℃; for 24h;	N,N-Dimethyl(p-(chlorosulfonyl)phenyl)amine (0.701 g, 3.19 mmol) was added to a solution of 23 ciclopirox (0.661 g, 3.19 mmol) in 24 pyridine (5 mL). After stirring at room temperature for 1 day, the mixture was concentrated under vacuum. The residue was dissolved in 29 ethyl acetate (60 mL) and washed with water (2×30 mL). The organic layer was dried over magnesium sulfate and then evaporated under vacuum. The crude product was triturated sequentially with hexanes and ether to afford 30 6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-yl 4-(dimethylamino)benzenesulfonate A2 as a light beige solid (0.840 g, 67% yield). 1H NMR (DMSO-d6) delta 7.75 (d, J=0.018, 2H), 6.85 (d, J=0.019, 2H), 6.22 (s, 1H), 5.97 (d, J=0.004, 1H), 3.07 (s, 6H), 2.58 (m, 1H), 2.12 (s, 3H), 1.76 (m, 4H), 1.61 (m, 1H), 1.19 (m, 2H), 1.12 (m, 3H); MS m/z calcd. for C20H26N2O4SNa (M+Na)+, 413; found, 413

Reference： [1]Patent: US9926277,2018,B2 .Location in patent: Page/Page column 76; 77

25
[ 29342-05-0 ]
[ 98-09-9 ]
6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-yl benzenesulfonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
19%	With pyridine; at 20℃; for 24h;	Benzene sulfonyl chloride (699 muL, 5.30 mmol) was added dropwise to a solution of 23 ciclopirox (1.03 g, 4.97 mmol) in 24 pyridine (5 mL). After stirring at room temperature for 1 day, the mixture was concentrated under vacuum. The residue was dissolved in 25 dichloromethane (60 mL) and washed with water (2×30 mL). The organic layer was dried over magnesium sulfate and then passed through silica gel, eluting with dichloromethane. The organic solution was evaporated under vacuum, and the crude product was triturated sequentially with hexanes and ether to afford 26 6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-yl benzenesulfonate A1 as a white solid (0.330 g, 19% yield). 1H NMR (CDCl3) delta 8.13 (d, J=0.015, 2H), 7.74 (dd, J=0.015, 0.015, 1H), 7.61 (dd, J=0.016, 0.016, 2H), 6.24 (s, 1H), 5.83 (d, J=0.004, 1H), 2.98 (m, 1H), 2.16 (s, 3H), 2.03 (m, 2H), 1.85 (m, 2H), 1.76 (m, 1H), 1.41 (m, 2H), 1.38 (m, 3H); MS m/z calcd. for C18H22NO4S (M+H)+, 348; found, 348

Reference： [1]Patent: US9926277,2018,B2 .Location in patent: Page/Page column 76

26
[ 29342-05-0 ]
[ 75-03-6 ]
[ 2409977-43-9 ]

Yield	Reaction Conditions	Operation in experiment
74%	With potassium carbonate In N,N-dimethyl-formamide at 60℃;

Reference： [1]Hu, Linghao; Feng, Hongxuan; Zhang, Hongguang; Yu, Songda; Zhao, Qinyuan; Wang, Wei; Bao, Fengxia; Ding, Xun; Hu, Jiajing; Wang, Manjiong; Xu, Yixiang; Wu, Zengrui; Li, Xiaokang; Tang, Yun; Mao, Fei; Chen, Xiaoyan; Zhang, Haiyan; Li, Jian [Journal of Medicinal Chemistry, 2020, vol. 63, # 3, p. 1051 - 1067]

27
[ 29342-05-0 ]
[ 2409977-45-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile / Reflux 2: lithium hydroxide / tetrahydrofuran; water / 40 °C

28
[ 29342-05-0 ]
[ 2377198-10-0 ]
[ 2377198-21-3 ]

Yield	Reaction Conditions	Operation in experiment
1: 90% 2: 5%	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 0℃; for 6h; Reflux;

29
[ 29342-05-0 ]
[ 2377198-19-9 ]

Yield	Reaction Conditions	Operation in experiment
63%	With N-iodo-succinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 0℃; for 6h; Reflux;

30
[ 29342-05-0 ]
[ 2409977-52-0 ]

Yield	Reaction Conditions	Operation in experiment
70%	With N-chloro-succinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 0℃; for 6h; Reflux;

31
[ 29342-05-0 ]
[ 2377198-12-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: 2,2'-azobis(isobutyronitrile); N-Bromosuccinimide / tetrachloromethane / 6 h / 0 °C / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.5 h / -10 °C / Inert atmosphere 2.2: -78 °C 2.3: -78 - 20 °C

32
[ 29342-05-0 ]
[ 2377198-24-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: 2,2'-azobis(isobutyronitrile); N-Bromosuccinimide / tetrachloromethane / 6 h / 0 °C / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.5 h / -10 °C / Inert atmosphere 2.2: -78 °C 2.3: -78 - 20 °C 3.1: 1,2-dichloro-ethane / 0.5 h / 20 °C 3.2: 20 °C

33
[ 29342-05-0 ]
[ 2377198-26-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: 2,2'-azobis(isobutyronitrile); N-Bromosuccinimide / tetrachloromethane / 6 h / 0 °C / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.5 h / -10 °C / Inert atmosphere 2.2: -78 °C 2.3: -78 - 20 °C 3.1: 1,2-dichloro-ethane / 0.5 h / 20 °C 3.2: 20 °C

34
[ 29342-05-0 ]
[ 2377198-30-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: 2,2'-azobis(isobutyronitrile); N-Bromosuccinimide / tetrachloromethane / 6 h / 0 °C / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.5 h / -10 °C / Inert atmosphere 2.2: -78 °C 2.3: -78 - 20 °C 3.1: 1,2-dichloro-ethane / 0.5 h / 20 °C 3.2: 20 °C

35
[ 29342-05-0 ]
[ 2377198-28-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: 2,2'-azobis(isobutyronitrile); N-Bromosuccinimide / tetrachloromethane / 6 h / 0 °C / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.5 h / -10 °C / Inert atmosphere 2.2: -78 °C 2.3: -78 - 20 °C 3.1: 1,2-dichloro-ethane / 0.5 h / 20 °C 3.2: 20 °C

36
[ 29342-05-0 ]
[ 2377198-36-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: 2,2'-azobis(isobutyronitrile); N-Bromosuccinimide / tetrachloromethane / 6 h / 0 °C / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.5 h / -10 °C / Inert atmosphere 2.2: -78 °C 2.3: -78 - 20 °C 3.1: 1,2-dichloro-ethane / 0.5 h / 20 °C 3.2: 20 °C

37
[ 29342-05-0 ]
[ 2377198-38-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: 2,2'-azobis(isobutyronitrile); N-Bromosuccinimide / tetrachloromethane / 6 h / 0 °C / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.5 h / -10 °C / Inert atmosphere 2.2: -78 °C 2.3: -78 - 20 °C 3.1: 1,2-dichloro-ethane / 0.5 h / 20 °C 3.2: 20 °C

38
[ 29342-05-0 ]
[ 2377198-32-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: 2,2'-azobis(isobutyronitrile); N-Bromosuccinimide / tetrachloromethane / 6 h / 0 °C / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.5 h / -10 °C / Inert atmosphere 2.2: -78 °C 2.3: -78 - 20 °C 3.1: 1,2-dichloro-ethane / 0.5 h / 20 °C 3.2: 20 °C

39
[ 29342-05-0 ]
[ 96-32-2 ]
[ 2409977-44-0 ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium carbonate In acetonitrile Reflux;

40
[ CAS Unavailable ]
[ 29342-05-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
67.3%	In aq. phosphate buffer; water for 0.75h; Sonication;	Briefly, CPX was dissolved in 0.1 M phosphate buffer (pH = 7.4) and an aqueous solution of zinc sulfate heptahydrate was added to it in a (1:1) molar ratio. The mixture was then sonicated in a water bath for 45 min. To separate and purify the complex thus formed, the mixture was centrifuged at 10,000 xg for 30 min using a High-Speed Mini Centrifuge (Thermo Fisher Scientific, IL, USA). The residue obtained in the powder form was washed with di H2O (x2) and subsequently frozen and lyophilized for 72 h. For further purification, the lyophilized powder was dissolved in ethyl acetate and filtered through 0.2 μm filter membrane twice followed by evaporation of the organic solvent under low pressure. di H2O was added to the complex leading to a white precipitate and was subsequently frozen and lyophilized for 72 h. The dry white complex (CPXeZn) was stored at 4 °C. 1H NMR, HPLC/UV,FT-IR and Raman spectroscopies and DSC were used to characterize the dry CPX-Zn complex. Elemental analysis (CHN) and zinc content for CPX-Zn was performed at Intertek (Fairfield, New Jersey, USA).

Reference： [1]Adler, Derek; Al-Zubaydi, Firas; Chan, Nancy; Gao, Dayuan; Gu, Zichao; Holloway, Jennifer; Kakkar, Dipti; Kumar, Shicha; Li, Shike; Love, Susan; Sinko, Patrick J.; Szekely, Zoltan [Journal of Controlled Release, 2020, vol. 323, p. 71 - 82]

41
[ 29342-05-0 ]
[ 2413547-68-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C 1.2: 5 h / 20 °C 2.1: palladium on activated charcoal / tetrahydrofuran / 3 h / 20 - 30 °C / Inert atmosphere 3.1: potassium carbonate; sodium iodide / N,N-dimethyl-formamide / 0.17 h / 40 °C 3.2: 4 h

Reference： [1]Current Patent Assignee: ASIERIS PHARMACEUTICALS - TW2021/30619, 2021, A

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

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