[ CAS No. 1196156-05-4 ] {[proInfo.proName]}

Name: 1196156-05-4|5-Ethynylpyridin-2-ol|95%
Brand: Ambeed
SKU: A119910
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3d Animation Molecule Structure of 1196156-05-4

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Quality Control of [ 1196156-05-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1196156-05-4 ]

Product Details of [ 1196156-05-4 ]

CAS No. :	1196156-05-4	MDL No. :	MFCD13189728
Formula :	C₇H₅NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTZKNJCKOOCPBG-UHFFFAOYSA-N
M.W :	119.12	Pubchem ID :	45480347
Synonyms :

Calculated chemistry of [ 1196156-05-4 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.0
TPSA :	32.86 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	10.1 mg/ml ; 0.0847 mol/l
Class :	Very soluble
Log S (Ali) :	-0.24
Solubility :	68.3 mg/ml ; 0.574 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.29 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Safety of [ 1196156-05-4 ]

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

Application In Synthesis of [ 1196156-05-4 ]

* 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.

Downstream synthetic route of [ 1196156-05-4 ]

[ 1196156-05-4 ] Synthesis Path-Downstream 1~8

1
[ 610274-26-5 ]
[ 1196156-05-4 ]
[ 2376116-80-0 ]

Yield	Reaction Conditions	Operation in experiment
125 mg	With potassium carbonate In dimethyl sulfoxide at 20℃; for 5h;	3 Example 3 (1206) [00411] 1-(2-(1-Benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5- ethynylpyridin-2(1H)-one K2CO3 (158 mg) was added to the solution of 1-(1-benzyl-2,5- dimethyl-1H-pyrrol-3-yl)-2-chloroethan-1-one (150 mg) and 5-ethynylpyridin- 2(1H)-one (68.3 mg) in DMSO (2.0 mL) at room temperature. The mixture was stirred at room temperature for 5 h. The mixture was poured into water (8 mL), and the resulting precipitate was collected by filtration, washed with hexane, and dried in vacuo. The solid was washed with MeOH and ethyl acetate, and dried in vacuo to give the target compound (125 mg) as a solid. (1208) [00413] 1H NMR (500 MHz, CDCl3): ^ 7.51 (d, J = 2.4 Hz, 1H), 7.41 (dd, J = 9.5, 2.4 Hz, 1H), 7.37-7.29 (m, 3H), 6.91 (d, J = 7.4 Hz, 2H), 6.57 (d, J = 9.4 Hz, 1H), 6.42 (s, 1H), 5.16 (s, 2H), 5.08 (s, 2H), 3.01 (s, 1H), 2.50 (s, 3H), 2.18 (s, 3H).

Reference： [1]Current Patent Assignee: TRI-INSTITUTIONAL THERAPEUTICS DISCOVERY INSTITUTE - WO2019/173790, 2019, A1 Location in patent: Paragraph 00411-00413

2
[ 1196156-05-4 ]
[ 2376118-48-6 ]
[ 2376117-06-3 ]

Yield	Reaction Conditions	Operation in experiment
20.8 g	With potassium carbonate In dimethyl sulfoxide at 25℃; for 16h;	29 Example 29 (1297) [00474] 1-(2-(1-Benzyl-5-methyl-1H-pyrazol-4-yl)-2-oxoethyl)-5- ethynylpyridin-2(1H)-one A solution of 1-(1-benzyl-5-methyl-1H-pyrazol-4-yl)-2- bromoethan-1-one (25.5 g), 5-ethynylpyridin-2(1H)-one (10.4 g) and K2CO3 (24.0 g) in DMSO (257 mL) was stirred at 25°C for 16 h. Three batches (each of 8.5 g) were carried out in parallel and then combined. Ice water was added dropwise to the mixture and the mixture was stirred for 30 min. The resulting precipitate was collected by filtration and washed repeatedly with hexane. This solid was then dissolved in dichloromethane (1.5 L), dried over Na2SO4, and concentrated to get the crude compound. This crude compound was purified by silica gel chromatography (MeOH : dichloromethane = 1.5 : 98.5 to 2 : 98) to afford the target compound (20.8 g) as a solid. (1299) [00476] 1H NMR (400 MHz, DMSO-d6): ^ 8.30 (s, 1H), 7.99 (s, 1H), 7.52- 7.50 (m, 1H), 7.37-7.31 (m, 3H), 7.18-7.17 (m, 2H), 6.44-6.42 (m, 1H), 5.43 (s, 2H), 5.25 (s, 2H), 4.11 (s, 1H), 2.51 (s, 3H).

Reference： [1]Current Patent Assignee: TRI-INSTITUTIONAL THERAPEUTICS DISCOVERY INSTITUTE - WO2019/173790, 2019, A1 Location in patent: Paragraph 00474-00476

3
[ 1196156-05-4 ]
[ 2332972-44-6 ]
[ 2413428-75-6 ]

Yield	Reaction Conditions	Operation in experiment
51%	Stage #1: 2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester With copper (I) iodide; palladium 10% on activated carbon; triethylamine; triphenylphosphine In ethanol for 0.25h; Inert atmosphere; Stage #2: 5-ethynylpyridin-2(1H)-one In ethanol at 60℃; for 12h; Inert atmosphere;	1-6 Examples 1-6, Preparation of (S)-4- (1- (2-((6-oxo-1,6-dihydropyridin-3-yl)ethynyl)-4,7-dihydro-5H- thieno [2,3-c] pyran-3-carboxamido)ethyl)benzoic acid (YJ137) Take 2-iodo-5,7-dihydro-4H-thieno [2,3-c] pyran-3-carboxylic acid ethyl ester (160mg, 0.48mmol), 10% Pd / C (5mg, 0.048mmol ),PPh3 (5mg, 0.02mmol), CuI (9mg, 0.048mmol) and triethylamine (0.13mL, 0.93mmol) were added to 10.0mL ethanol,The mixture was stirred for 15 min under the protection of nitrogen.Then 5-acetylene-2 (1H) -pyridone (85 mg, 0.71 mmol) was added to the reaction solution,The reaction was continued to be stirred at 60 ° C for 12 h. After the reaction was completed, the reaction solution was extracted with water and ethyl acetate. The organic phase was evaporated to dryness and purified using column chromatography to obtain a white solid.That is 2-((6-oxo-1,6-dihydropyridin-3-yl) ethynyl) -4,7-dihydro-5H-thieno [2,3-c]Pyran-3-carboxylic acid ethyl ester (80 mg, 51% yield).2-((6-oxo-1,6-dihydropyridin-3-yl) ethynyl) -4,7-dihydro-5H-thieno [2,3-c] pyran-3-carboxy Ethyl acetate (80mg, 0.25mmol),3.0mL THF, 3.0mL methanol,1.0mL of water and lithium hydroxide monohydrate (21mg, 0.5mmol)Mix together and stir the reaction at 68 ° C for 3h. After the reaction, the reaction solution was made acidic with 2M HCl, and then extracted with ethyl acetate and water. The organic phase was evaporated to dryness and purified by column chromatography to obtain a white solid.I.e. 2-((6-oxo-1,6-dihydropyridin-3-yl) ethynyl) -4,7-dihydro-5H-thieno [2,3-c] pyran-3-carboxy Acid (70 mg, yield 93%).2-((6-oxo-1,6-dihydropyridin-3-yl) ethynyl) -4,7-dihydro-5H-thieno [2,3-c] pyran-3-carboxy Acid (70mg, 0.23mmol), (S) -4- (1-aminoethyl) benzoic acid methyl ester (48mg, 0.26mmol), HATU (137mg, 0.36mmol) and DIEA (65mg, 0.50mmol) were dissolved in 2.0 In mL DMF, stir at room temperature for 6h. After the reaction is completed, the reaction solution is extracted with ethyl acetate and water. The upper organic phase is evaporated to dryness and purified by column chromatography to obtain a white solid, that is,(S) -4- (1- (2-((6-oxo-1,6-dihydropyridin-3-yl) ethynyl) -4,7-dihydro-5H-thieno [2,3 -c] methyl pyran-3-carboxamido) ethyl) benzoate (59 mg, yield 55%).Take (S) -4- (1- (2-((6-oxo-1,6-dihydropyridin-3-yl) ethynyl) -4,7-dihydro-5H-thieno [2, 3-c] pyran-3-carboxamido) ethyl) benzoate (59 mg, 0.13 mmol)Dissolved in a solution consisting of 3.0mL of THF, 3.0mL of methanol, and 1.0mL of water, and then added lithium hydroxide monohydrate (10mg, 0.24mmol). The reaction solution was stirred at 68 ° C for 3h. After the reaction was completed, 2M was used. The reaction solution was made acidic with HCl, extracted with water and ethyl acetate, and the organic phase was evaporated to dryness, and purified by column chromatography to obtain a white solid., That is, the final product YJ137 (39 mg, yield 66%).
	With copper (I) iodide; palladium 10% on activated carbon; triethylamine; triphenylphosphine In ethanol at 60℃; for 2h; Inert atmosphere;

Reference： [1]Current Patent Assignee: SHANGHAI YUYAO BIOTECH; BIORAY LABORATORIES; SHANGHAI YUYAO BIOLOGICAL TECH - CN110386941, 2019, A Location in patent: Paragraph 0267-0269
[2]Wang, Wei; He, Jiacheng; Yang, Junjie; Zhang, Chan; Cheng, Zhiyuan; Zhang, Yao; Zhang, Qiansen; Wang, Peili; Tang, Shuowen; Wang, Xin; Liu, Mingyao; Lu, Weiqiang; Zhang, Han-Kun [Journal of Medicinal Chemistry, 2022, vol. 65, # 11, p. 7896 - 7917]

4
[ 1064706-78-0 ]
[ 1196156-05-4 ]

Yield	Reaction Conditions	Operation in experiment
400 mg	With methanol; potassium hydroxide at 20℃;	3.2 Step 2: Synthesis of 5-ethynylpyridin-2(1H)-one (Compound 4) To a solution of 5-((trimethylsilyl)ethynyl)pyridin-2(1H)-one (900 mg, 4.71 mmol) in MeOH (20 mL) was added KOH (528 mg, 9.42 mmol). The mixture was stirred at RT for 2 h., concentrated and purified by flash column chromatography on silica gel (ethyl acetate in petroleum ether=80% v/v) to obtain compound 4 as oil (400 mg, yield 64.2%). LC-MS (ESI) m/z: 120[M+H]+.
400 mg	With methanol; potassium hydroxide at 20℃;	3.2 Step 2: Synthesis of 5-ethynylpyridin-2(1H)-one (Compound 4) To a solution of 5-((trimethylsilyl)ethynyl)pyridin-2(1H)-one (900 mg, 4.71 mmol) in MeOH (20 mL) was added KOH (528 mg, 9.42 mmol). The mixture was stirred at RT for 2 h., concentrated and purified by flash column chromatography on silica gel (ethyl acetate in petroleum ether=80% v/v) to obtain compound 4 as oil (400 mg, yield 64.2%). LC-MS (ESI) m/z: 120[M+H]+.

Reference： [1]Current Patent Assignee: DANA-FARBER CANCER INSTITUTE; GRAY NATHANAEL S; KWIATKOWSKI NICHOLAS PAUL - WO2022/232088, 2022, A1 Location in patent: Paragraph 00254; 00512
[2]Current Patent Assignee: DANA-FARBER CANCER INSTITUTE; GRAY NATHANAEL S; KWIATKOWSKI NICHOLAS PAUL - WO2022/232088, 2022, A1 Location in patent: Paragraph 00254; 00512

5
[ 1196156-05-4 ]
[ 2857937-89-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: copper(II) sulfate; sodium ascorbate / tetrahydrofuran; water; butan-1-ol / 16 h / 70 °C 2: trifluoroacetic acid / dichloromethane / 2 h / 20 °C 3: triethylamine / tetrahydrofuran / 1 h / 0 °C

Reference： [1]Current Patent Assignee: DANA-FARBER CANCER INSTITUTE; GRAY NATHANAEL S; KWIATKOWSKI NICHOLAS PAUL - WO2022/232088, 2022, A1

6
[ 1196156-05-4 ]
[ 2857939-82-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: copper(II) sulfate; sodium ascorbate / tetrahydrofuran; water; butan-1-ol / 16 h / 70 °C 2: trifluoroacetic acid / dichloromethane / 2 h / 20 °C

Reference： [1]Current Patent Assignee: DANA-FARBER CANCER INSTITUTE; GRAY NATHANAEL S; KWIATKOWSKI NICHOLAS PAUL - WO2022/232088, 2022, A1

7
[ 1196156-05-4 ]
[ CAS Unavailable ]
[ 2857939-81-0 ]

Yield	Reaction Conditions	Operation in experiment
6.7 %	With copper(II) sulfate; sodium ascorbate In tetrahydrofuran; water; butan-1-ol at 70℃;	3.3 Step 3: Synthesis of tert-butyl trans-3-(4-(6-oxo-1,6-dihydropyridin-3-yl)-1H-1,2,3- triazol-1-yl)-4-(4-(trifluoromethyl)benzyloxy)pyrrolidine-1-carboxylate (Compound 6) To a solution of 5-ethynylpyridin-2(1H)-one (350 mg, 0.913 mmol) in THF (5 mL), H2O (5 mL) and BuOH (5 mL) was added tert-butyl trans-3-azido-4-((4- (trifluoromethyl)benzyl)oxy)pyrrolidine-1-carboxylate (162 mg, 1.36 mmol), CuSO4 (23 mg, 0.09 mmol) and sodium L-ascorbate (36 mg, 0.18 mmol) . The mixture was stirred at 70 °C for 16 h., concentrated and purified by flash column chromatography on silica gel (Dichloromethane in methanol=20% v/v) to obtain the target compound 6 as solid (100 mg, yield 6.7%). LC-MS (ESI) m/z: 505[M+H]+.
6.7 %	With copper(II) sulfate; sodium ascorbate In tetrahydrofuran; water; butan-1-ol at 70℃;	3.3 Step 3: Synthesis of tert-butyl trans-3-(4-(6-oxo-1,6-dihydropyridin-3-yl)-1H-1,2,3- triazol-1-yl)-4-(4-(trifluoromethyl)benzyloxy)pyrrolidine-1-carboxylate (Compound 6) To a solution of 5-ethynylpyridin-2(1H)-one (350 mg, 0.913 mmol) in THF (5 mL), H2O (5 mL) and BuOH (5 mL) was added tert-butyl trans-3-azido-4-((4- (trifluoromethyl)benzyl)oxy)pyrrolidine-1-carboxylate (162 mg, 1.36 mmol), CuSO4 (23 mg, 0.09 mmol) and sodium L-ascorbate (36 mg, 0.18 mmol) . The mixture was stirred at 70 °C for 16 h., concentrated and purified by flash column chromatography on silica gel (Dichloromethane in methanol=20% v/v) to obtain the target compound 6 as solid (100 mg, yield 6.7%). LC-MS (ESI) m/z: 505[M+H]+.

Reference： [1]Current Patent Assignee: DANA-FARBER CANCER INSTITUTE; GRAY NATHANAEL S; KWIATKOWSKI NICHOLAS PAUL - WO2022/232088, 2022, A1 Location in patent: Paragraph 00254; 00415; 00513
[2]Current Patent Assignee: DANA-FARBER CANCER INSTITUTE; GRAY NATHANAEL S; KWIATKOWSKI NICHOLAS PAUL - WO2022/232088, 2022, A1 Location in patent: Paragraph 00254; 00415; 00513

8
[ 13472-79-2 ]
[ 1196156-05-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / N,N-dimethyl-formamide / 2 h / 90 °C / Inert atmosphere 2: potassium hydroxide; methanol / 2 h / 20 °C

Reference： [1]Current Patent Assignee: DANA-FARBER CANCER INSTITUTE; GRAY NATHANAEL S; KWIATKOWSKI NICHOLAS PAUL - WO2022/232088, 2022, A1

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Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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

[ CAS No. 1196156-05-4 ] {[proInfo.proName]}

Quality Control of [ 1196156-05-4 ]

Related Doc. of [ 1196156-05-4 ]

Product Details of [ 1196156-05-4 ]

Calculated chemistry of [ 1196156-05-4 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1196156-05-4 ]

Application In Synthesis of [ 1196156-05-4 ]

[ 1196156-05-4 ] Synthesis Path-Downstream 1~8

Related Functional Groups of [ 1196156-05-4 ]

Alkynes

Alcohols

Related Parent Nucleus of [ 1196156-05-4 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1196156-05-4 ]

Related Parent Nucleus of
[ 1196156-05-4 ]