[ CAS No. 2454397-74-9 ]

Name: 2454397-74-9|Ethyl 4-amino-6-chloro-5-fluoronicotinate|97%
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Quality Control of [ 2454397-74-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2454397-74-9 ]

SDS Specification

Alternatived Products of [ 2454397-74-9 ]

Product Details of [ 2454397-74-9 ]

CAS No. :	2454397-74-9	MDL No. :	N/A
Formula :	C₈H₈ClFN₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYIJYBRHUZZBLR-UHFFFAOYSA-N
M.W :	218.61	Pubchem ID :	154644444
Synonyms :

Calculated chemistry of [ 2454397-74-9 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.7
TPSA :	65.21 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.81

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 :	0.582 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.221 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.195 mg/ml ; 0.000891 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Safety of [ 2454397-74-9 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2454397-74-9 ]

* 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.

Downstream synthetic route of [ 2454397-74-9 ]

[ 2454397-74-9 ] Synthesis Path-Downstream 1~2

1
[ 64-17-5 ]
[ CAS Unavailable ]
[ 1801841-62-2 ]
[ 2454397-74-9 ]

Yield	Reaction Conditions	Operation in experiment
81%	With [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); triethylamine at 90℃; for 40h;	Step B: 4-Amino-6-chloro-5-fluoronicotinic acid ethyl ester Compound 2-chloro-3-fluoro-5-iodopyridin-4-amine (5.4 g, 19.82 mmol), Pd(dppf)Cl (695 mg, 0.991 mmol) and triethylamine (555 mg, 49.6 mmol) were dispersed in In absolute ethanol, heated to 90 under carbon monoxide atmosphere for 40h.After the reaction was completed, the reaction solution was filtered through celite, and the filtrate was concentrated and purified by FCC (SiO 2 , EA/DCM=0-100%) to obtain ethyl 4-amino-6-chloro-5-fluoronicotinic acid as a yellow solid. Ester (3.5 g, 81% yield).
74%	With bis-triphenylphosphine-palladium(II) chloride; triethylamine at 80℃; for 15h; Inert atmosphere;	15.2 Step 2 Under nitrogen protection stirring at 25 degrees CelsiusTo a solution of compound 78-1 (1 g, 3.67 mmol, 1.0 equiv) in ethanol (10 mL) was added triethylamine (1.38 g, 12.96 mmol,3.6 equiv) and dichlorobis(triphenylphosphine)palladium (266 mg, 0.36 mmol, 0.1 equiv).The mixture was reacted at 80 degrees Celsius for 15 hours in a carbon monoxide atmosphere (3 atmospheres), and the reaction process was monitored by liquid quality. After the reaction, the reaction solution was cooled to 25 degrees Celsius, filtered through celite, and the filtrate was concentrated under reduced pressure to obtain a crude product. The obtained crude product was purified by silica gel column chromatography, the mobile phase was eluted with a gradient of 0%→31% ethyl acetate/petroleum ether, and the obtained fractions were evaporated under reduced pressure to remove the solvent to obtain compound 78-2 (yellow solid, 660 mg) , yield 74%).
	With bis-triphenylphosphine-palladium(II) chloride; triethylamine at 80℃; for 15h; Inert atmosphere;	E [0319] Step E: To a solution of 2-chloro-3-fluoro-5-iodo-pyridin-4-amine (78.4 g, 288 mmol, 1.0 eq) in EtOH (1500 mL) was added Pd(PPh3)2Cl2 (20.2 g, 28.8 mmol, 0.1 eq) and Et3N (105 g, 1.04 mol, 144 mL, 3.61 eq) under nitrogen. The suspension was degassed under vacuum and purged with nitrogen several times. The mixture was stirred under CO (15.0 psi) at 80 °C for 15 hours. Upon completion, the mixture was filtered and the filtrate was concentrated under vacuum to remove 70% of MeOH and the residue was filtered. The combined filter cakes were concentrated under vacuum ethyl 4-amino-6-chloro-5-fluoro- pyridine-3 -carboxylate (142 g, crude) was obtained as a yellow solid. LCMS [ESI, M+l]: 219. [0320] 'H NMR (400 MHz, dmso-d6) d = 8.36 (s, 1H), 7.49 - 7.42 (m, 2H), 4.31 (q, J= 7.2 Hz, 2H), 1.31 (t, J= 7.2 Hz, 3H).

	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine at 65℃; for 4h;	22.1 Step 1: A mixture of 50-1 (15 g, 55.2 mmol) , TEA (23 mL, 165.3 mmol) and Pd (dppf) Cl2(4 g, 5.52 mmol) in EtOH (150 mL) was stirred at 65 C for 4 hours under 1 atm of CO atmosphere. After being cooled to room temperature, the mixture was filtered and the filtrate was concentrated. The residue was purified by silica gel column chromatography (petroleum ether/ethyl acetate = 10/1) to afford 67-1.
81 %	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine at 80℃;	Step 4: 4-Amino-6-chloro-5-fluoronicotinic acid ethyl ester 4-Amino-2-chloro-3-fluoro-5-iodopyridine (30g, 110.3mmol, 1.0eq), triethylamine (33.4g, 330.9mmol, 3.0eq), [1,1'-bis(di(di)) Phenylphosphino)ferrocene]palladium dichloride (8.07g, 11.03mmol, 0.1eq) was dissolved in ethanol (750mL), replaced by carbon monoxide gas twice, and reacted at 80 degrees overnight under the protection of carbon monoxide, and the reaction solution was cooled to room temperature, Concentrated, the concentrated residue was purified by silica gel column chromatography (petroleum ether/ethyl acetate/dichloromethane=5/1/1, volume ratio) to obtain 4-amino-6-chloro-5-fluoronicotinic acid ethyl ester (19.6 g, yield 81%), off-white solid.
68 g	With bis-triphenylphosphine-palladium(II) chloride; triethylamine at 80℃;	Step 2 To a solution of 2-chloro-3-fluoro-5-iodopyridin-4-amine (90 g, 330.33 mmol, 1 equiv) in ethanol (1700 mL) was added Pd(PPh3)2Cl2 (23 g, 33.03 mmol, 0.1 equiv) and TEA (120 g, 1189.21 mmol, 3.6 equiv) and was stirred for 15 h at 80oC under CO (15 Psi) atmosphere. The resulting mixture was filtered, the filtrate was concentrated under reduced pressure to remove 70% of ethanol and the residue was filtered. The filter cake was concentrated under reduced pressure to afford 134-h (68 g, 94.16%) as a yellow solid m/z: [M+H]+Calcd for C8H9ClFN2O2219.0;Found 219.0.

Reference： [1]Current Patent Assignee: TAILI BIOTECHNOLOGY SHANGHAI; TYLIGAND BIOSCIENCE SHANGHAI - WO2022/95960, 2022, A1 Location in patent: Page/Page column 44
[2]Current Patent Assignee: SHANGHAI PHARMACEUTICALS HOLDING COMPANY LIMITED - WO2022/68921, 2022, A1 Location in patent: Page/Page column 485-487
[3]Current Patent Assignee: PFIZER INC - WO2020/146613, 2020, A1 Location in patent: Paragraph 0319-0320
[4]Current Patent Assignee: INVENTISBIO CO LTD - WO2022/42630, 2022, A1 Location in patent: Paragraph 417
[5]Current Patent Assignee: ALLIST PHARMACEUTICALS INC - WO2022/161489, 2022, A1 Location in patent: Page/Page column 110; 112
[6]Current Patent Assignee: UMBRA THERAPEUTICS - WO2022/187688, 2022, A1 Location in patent: Page/Page column 236; 232

2
[ 64-17-5 ]
[ 124-38-9 ]
[ 1801841-62-2 ]
[ 2454397-74-9 ]

Yield	Reaction Conditions	Operation in experiment
	With [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); triethylamine at 80℃; for 15h;	D Step D. 4-amino-6-chloro-5-fluoro- pyridine-3-carboxylate. To a solution of 2-chloro-3- fluoro-5-iodo-pyridin-4-amine (78.4 g, 288 mmol, 1.0 eq) in EtOH (1500 mL) was added Pd(PPh3)2Cl2 (20.2 g, 28.8 mmol, 0.1 eq) and Et3N (105 g, 1.04 mol, 144 mL, 3.61 eq) under nitrogen. The suspension was degassed under vacuum and purged with nitrogen several times. The mixture was stirred under CO2 (15.0 psi) at 80 °C for 15 hours. Upon completion, the mixture was filtered, and the filtrate was concentrated under vacuum to remove 70% of MeOH and the residue was filtered. The combined filter cakes were concentrated under vacuum. ethyl 4-amino- 6-chloro-5-fluoro- pyridine-3-carboxylate (142 g, crude) was obtained as a yellow solid. LCMS [ESI, M+1]: 219.1H NMR (400 MHz, dmso-d6) d = 8.36 (s, 1H), 7.49 - 7.42 (m, 2H), 4.31 (q, J = 7.2 Hz, 2H), 1.31 (t, J = 7.2 Hz, 3H).
	With [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); triethylamine at 80℃; for 15h; Inert atmosphere;	Step D. ethyl 4-amino-6-chloro-5-fluoro- pyridine-3 -carboxylate. To a solution of 2- chloro-3-fhioro-5-iodo-pyridin-4-amine (78.4 g, 288 mmol, 1.0 eq) in EtOH (1500 mL) was added Pd(PPh3)2Ch (20.2 g, 28.8 mmol, 0.1 eq) and EtsN (105 g, 1.04 mol, 144 mL, 3.61 eq) under nitrogen. The suspension was degassed under vacuum and purged with nitrogen several times. The mixture was stirred under CO2 (15.0 psi) at 80 °C for 15 hours. Upon completion, the mixture was filtered, and the filtrate was concentrated under vacuum to remove 70% of MeOH and the residue was filtered. The combined filter cakes were concentrated under vacuum, ethyl 4- amino-6-chl oro-5 -fluoro- pyridine-3 -carboxylate (142 g, crude) was obtained as a yellow solid. LCMS [ESI, M+l]: 219. ’H NMR (400 MHz, dmso-d6) 6 = 8.36 (s, 1H), 7.49 - 7.42 (m, 2H), 4.31 (q, J = 7.2 Hz, 2H), 1.31 (t, J = 7.2 Hz, 3H).
	With [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); triethylamine at 80℃; for 15h; Inert atmosphere;	Step D. ethyl 4-amino-6-chloro-5-fluoro- pyridine-3 -carboxylate. To a solution of 2- chloro-3-fhioro-5-iodo-pyridin-4-amine (78.4 g, 288 mmol, 1.0 eq) in EtOH (1500 mL) was added Pd(PPh3)2Ch (20.2 g, 28.8 mmol, 0.1 eq) and EtsN (105 g, 1.04 mol, 144 mL, 3.61 eq) under nitrogen. The suspension was degassed under vacuum and purged with nitrogen several times. The mixture was stirred under CO2 (15.0 psi) at 80 °C for 15 hours. Upon completion, the mixture was filtered, and the filtrate was concentrated under vacuum to remove 70% of MeOH and the residue was filtered. The combined filter cakes were concentrated under vacuum, ethyl 4- amino-6-chl oro-5 -fluoro- pyridine-3 -carboxylate (142 g, crude) was obtained as a yellow solid. LCMS [ESI, M+l]: 219. ’H NMR (400 MHz, dmso-d6) 6 = 8.36 (s, 1H), 7.49 - 7.42 (m, 2H), 4.31 (q, J = 7.2 Hz, 2H), 1.31 (t, J = 7.2 Hz, 3H).

With [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); triethylamine at 80℃; for 15h; Inert atmosphere;

Preparation of 4-amino-6-chloro-5-fluoronicotinic acid ethyl ester Under nitrogen atmosphere, to a solution of 2-chloro-3-fluoro-5-iodopyridin-4-amine (8.2 g, 30 mmol, 1.0 eq) in EtOH (150 mL) was added Pd(PPh3)2Cl2(2.1 g, 3 mmol ), 0.1eq) and TEA (11.1g, 0.11mmol, 3.6eq), the resulting reaction solution was reacted at 80° C. for 15 hours under a CO2atmosphere, and then filtered.The filtrate was concentrated under reduced pressure to 70-80% of the original volume and filtered again.The filter cakes were collected and combined and dried in vacuo to obtain the target product (quantitative yield).It was directly used in the next reaction without purification.

Reference： [1]Current Patent Assignee: PFIZER INC; MIRATIL TREAT STOCK; MIRATI THERAPEUTICS, INC. - WO2021/41671, 2021, A1 Location in patent: Paragraph 0219
[2]Current Patent Assignee: PFIZER INC; MIRATI THERAPEUTICS, INC. - WO2022/31678, 2022, A1 Location in patent: Paragraph 0186
[3]Current Patent Assignee: PFIZER INC; MIRATI THERAPEUTICS, INC. - WO2022/31678, 2022, A1 Location in patent: Paragraph 0186
[4]Current Patent Assignee: SUZHOU ZELGEN BIOPHARMACEUTICAL CO LTD; SHANGHAI ZELGEN PHARMA TECH - WO2022/199586, 2022, A1 Location in patent: Page/Page column 32-33

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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
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H272	May intensify fire; oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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Health hazards
Code	Phrase
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H301	Toxic if swallowed
H302	Harmful if swallowed
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
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H315	Causes skin irritation
H316	Causes mild skin irritation
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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. 2454397-74-9 ]

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