[ CAS No. 6602-28-4 ] {[proInfo.proName]}

Name: 6602-28-4|3-Hydroxypyridine 1-oxide|98%
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SKU: A237450
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3d Animation Molecule Structure of 6602-28-4

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Quality Control of [ 6602-28-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 6602-28-4 ]

Product Details of [ 6602-28-4 ]

CAS No. :	6602-28-4	MDL No. :	MFCD00006200
Formula :	C₅H₅NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMEZKRMAPQIBQH-UHFFFAOYSA-N
M.W :	111.10	Pubchem ID :	23069
Synonyms :

Calculated chemistry of [ 6602-28-4 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.63
TPSA :	45.69 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) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.37
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	-0.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	22.2 mg/ml ; 0.2 mol/l
Class :	Very soluble
Log S (Ali) :	0.12
Solubility :	147.0 mg/ml ; 1.33 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.01
Solubility :	113.0 mg/ml ; 1.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Safety of [ 6602-28-4 ]

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 [ 6602-28-4 ]

* 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 [ 6602-28-4 ]
Downstream synthetic route of [ 6602-28-4 ]

[ 6602-28-4 ] Synthesis Path-Upstream 1~9

1
[ 6602-28-4 ]
[ 6636-78-8 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1959, vol. 78, p. 644,646

2
[ 6602-28-4 ]
[ 6602-32-0 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1959, vol. 78, p. 644,646

3
[ 109-00-2 ]
[ 6602-28-4 ]
[ 16867-04-2 ]
[ 10182-48-6 ]

Reference： [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1993, vol. 29, # 6, p. 730 - 731[2] Khimiya Geterotsiklicheskikh Soedinenii, 1993, # 6, p. 847 - 848

4
[ 109-00-2 ]
[ 6602-28-4 ]
[ 16867-04-2 ]
[ 10182-48-6 ]

Reference： [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1993, vol. 29, # 6, p. 730 - 731[2] Khimiya Geterotsiklicheskikh Soedinenii, 1993, # 6, p. 847 - 848

5
[ 6602-28-4 ]
[ 194665-89-9 ]

Reference： [1] Synthetic Communications, 1997, vol. 27, # 17, p. 2905 - 2916

6
[ 6602-28-4 ]
[ 7677-24-9 ]
[ 932-35-4 ]

Reference： [1] Synthetic Communications, 1997, vol. 27, # 17, p. 2905 - 2916
[2] Heterocycles, 1995, vol. 41, # 11, p. 2565 - 2574

7
[ 6602-28-4 ]
[ 932-35-4 ]

Reference： [1] Synthesis, 1983, # 4, p. 316 - 319
[2] Synthesis, 1983, # 4, p. 316 - 319

8
[ 6602-28-4 ]
[ 7677-24-9 ]
[ 932-35-4 ]
[ 89809-66-5 ]

Reference： [1] Heterocycles, 1984, vol. 22, # 1, p. 93 - 96

9
[ 6602-28-4 ]
[ 7677-24-9 ]
[ 79-44-7 ]
[ 932-35-4 ]
[ 89809-66-5 ]

Reference： [1] Heterocycles, 1984, vol. 22, # 1, p. 93 - 96

Same Skeleton Products

Related Products

Historical Records

Related Parent Nucleus of
[ 6602-28-4 ]

Pyridines

[ 14906-61-7 ]

3-Methoxypyridine 1-oxide

Similarity: 0.89

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Yield	Reaction Conditions	Operation in experiment
65%
	With diethyl ether; <i>tert</i>-butyl alcohol at 0℃;
	In diethyl ether; <i>tert</i>-butyl alcohol for 4h; Ambient temperature;

Yield	Reaction Conditions	Operation in experiment
95%	With dihydrogen peroxide In methanol at 60℃; for 0.3h; Flow reactor; Schlenk technique; Green chemistry;	N-Oxidation of 3-Methylpyridine; Typical Procedures General procedure: Continuous flow process: TS-1 catalyst (955 mg) was prepared to 40- 60 mesh of particle, which was filled in a packed-bed microreactor. A liquid phase plunger pump was then connected to the column, and the parameters were set with a 0.6 mL/min flow rate. The reaction mixture of 3-methylpyridine (1a; 0.25 mol/L) and H2O2 (0.275 mol/L) with CH3OH as the solvent was prepared, which connected with the plunger pump. Then the micro stainless steel column was put into a 60 °C water bath, and the pump was started. After a few minutes, 2.0 mL of the reaction mixture was collected. Next, CH3OH in the solution was removed by vacuum rotary evaporation, and the residue was purified by flash column chromatography (silica gel) to give the desired product 2a and unreacted 1a. Another 2.0 mL of the reaction mixture was measured for the calculation method for XH2O2 and UH2O2 by KMnO4 titration method.
68%	With dihydrogen peroxide In methanol at 60℃; for 10h; Reflux;
64%	With sodium perborate In glacial acetic acid at 40℃;

	With Perbenzoic acid In 1,4-dioxane; lithium hydroxide monohydrate at 20℃; other temp. (25, 30, 35 deg C); ΔS(excit.);
	With lithium hydroxide monohydrate; dihydrogen peroxide; glacial acetic acid at 95℃;
	With 3-chloro-benzenecarboperoxoic acid In chloroform	B Treatment of 3-hydroxypyridine 1 with m-chloroperbenzoic acid in chloroform affords 3-hydroxy pyridine N-oxide 2. Azo coupling of 2 with the diazinoium chloride 3 produces compound 4. Hydrogenation of 4 with hydrogen in the presence of Pd/C gives rise to 6-amino-1-oxy-pyridin-3-ol 5.
	With Candida antarctica lipase B; D-glucose; glucose oxidase from A_. Niger; oxygen In aq. phosphate buffer; ethyl acetate at 20℃; for 1h; Green chemistry;
1.210 g	With dihydrogen peroxide; glacial acetic acid In lithium hydroxide monohydrate at 60℃; for 12h; Inert atmosphere;	1 Weigh 1.000g 3-hydroxypyridine (10.5mmol) and dissolve it in 10.0mL glacial acetic acid, add 1.315g hydrogen peroxide aqueous solution (30%(w/w), 11.6mmol) dropwise, and react under nitrogen protection at 60 for 12 hours Stir. Thin-layer chromatography monitors that the reaction raw materials have reacted completely, the reaction solution is directly spin-dried, petroleum ether and a small amount of ethyl acetate are added to make a slurry and filter, and dry to obtain 1.210 g of oxidation product. Dissolve the oxidation product of the previous step as a raw material in 12.1 mL of dichloromethane, 1.350g trimethylsilyl cyanide (13.6mmol) was added, 1.195g dimethylcarbamoyl chloride (11.1mmol) was added dropwise under a zero degree ice bath, and the reaction was stirred at room temperature under nitrogen protection for 16 hours. TLC monitors the reaction of the raw materials to complete the reaction. Add the reaction stock solution to the potassium carbonate aqueous solution to adjust the pH to 8; extract twice with 5.0 mL of dichloromethane, and then add dilute hydrochloric acid or dilute sulfuric acid to the water phase to adjust the pH At 6, a large amount of solid product was precipitated; filtered and washed with 5.0 mL petroleum ether, and the filter cake was dried in vacuum to obtain 0.968 g of cyanated product. Dissolve the cyanated product in the previous step as a raw material in 10.0 mL of ethanol, then add 4.033 g of sodium hydroxide aqueous solution (20% (w/w), 20.2 mmol), and then reflux for 12 hours. TLC monitors the reaction raw material The response is over. Direct concentrated acid to remove ethanol, then add 5.0mL ethyl acetate for extraction, then adjust the pH of the aqueous phase to 4 with dilute hydrochloric acid, precipitate solids, then filter, wash the filter cake with water, and dry to obtain 0.968g of product. The isolated yield of the target product 3-hydroxy-2-pyridinecarboxylic acid was 66%.

Yield	Reaction Conditions	Operation in experiment
1: 49% 2: 5% 3: 0.6% 4: 1.21 g	With acetic anhydride at 95℃; for 3h;
1: 49% 2: 5% 3: 1.21 g 4: 0.6 g	With acetic anhydride at 95℃; for 3h;

[ CAS No. 6602-28-4 ] {[proInfo.proName]}

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