[ CAS No. 54453-93-9 ] {[proInfo.proName]}

Name: 54453-93-9|Ethyl 2-Chloropyridine-4-carboxylate|98%
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SKU: A127212
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3d Animation Molecule Structure of 54453-93-9

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Quality Control of [ 54453-93-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 54453-93-9 ]

SDS Specification

Alternatived Products of [ 54453-93-9 ]

Product Details of [ 54453-93-9 ]

CAS No. :	54453-93-9	MDL No. :	MFCD04114259
Formula :	C₈H₈ClNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGRLNCOFYMWKBU-UHFFFAOYSA-N
M.W :	185.61	Pubchem ID :	2762942
Synonyms :

Calculated chemistry of [ 54453-93-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.33
TPSA :	39.19 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.937 mg/ml ; 0.00505 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.06 mg/ml ; 0.00573 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.14 mg/ml ; 0.000753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Safety of [ 54453-93-9 ]

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 [ 54453-93-9 ]

* 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 [ 54453-93-9 ]
Downstream synthetic route of [ 54453-93-9 ]

[ 54453-93-9 ] Synthesis Path-Upstream 1~7

1
[ 54453-93-9 ]
[ 13362-30-6 ]

Reference： [1] Tetrahedron Letters, 2013, vol. 54, # 5, p. 414 - 418

2
[ 6313-54-8 ]
[ 64-17-5 ]
[ 54453-93-9 ]

Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 6, p. 1667 - 1675
[2] Patent: WO2005/70934, 2005, A1, . Location in patent: Page/Page column 39-40; 81-82
[3] Patent: WO2003/99787, 2003, A1, . Location in patent: Page 21
[4] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 8, p. 2286 - 2297

3
[ 6313-54-8 ]
[ 54453-93-9 ]

Reference： [1] Patent: US6362336, 2002, B1, . Location in patent: Example 58
[2] Patent: US2004/248884, 2004, A1, . Location in patent: Page 120

4
[ 14906-37-7 ]
[ 54453-93-9 ]

Reference： [1] Journal of Agricultural and Food Chemistry, 2007, vol. 55, # 15, p. 6198 - 6205
[2] Patent: WO2005/46330, 2005, A1, . Location in patent: Page/Page column 18

5
[ 6313-54-8 ]
[ 79-37-8 ]
[ 54453-93-9 ]

Reference： [1] Patent: US5962458, 1999, A,

6
[ 13602-12-5 ]
[ 54453-93-9 ]

Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 6, p. 1667 - 1675

7
[ 54453-93-9 ]
[ 100704-10-7 ]

Reference： [1] Patent: US6362336, 2002, B1, . Location in patent: Example 58
[2] Patent: US2009/82329, 2009, A1, . Location in patent: Page/Page column 16
[3] Patent: US2004/248884, 2004, A1, . Location in patent: Page 120

[ 54453-93-9 ] Synthesis Path-Downstream 1~9

1
[ 6313-54-8 ]
[ 64-17-5 ]
[ 54453-93-9 ]

Yield	Reaction Conditions	Operation in experiment
		Example 1; Step A; 2-Chloro-isonicotinic acid ethyl ester (1); The mixture of 2-chloro-isonicotinic acid (16.8 g, 0.107 mol), 100 mL absolute ethanol and concentrate H2S04 (3.28 mL, 0.118 mol) was refluxed under nitrogen for 15 h. After all starting material converted, the mixture was cool down to rt, and vacuumed down all ethanol. The resulted mixture was diluted with 250 mL ethyl acetate, washed with sat. NaHCO3, dried over anhydrous Na2SO4. Purified by a short column, the title compound was obtained as a pale yellow liquid.
		Reference Example 21 In 400 ml of tetrahydrofuran was dissolved 31.5 g of 2- chloroisonicotinic acid, and 32.5 g of 1, [1'-] carbonyldiimidazole was added thereto. The mixture was stirred under ice-cooling for an hour. To the solution was added 50 ml of ethanol, and the mixture was stirred at room temperature for 2 hours. The solution was concentrated, and extracted by adding ethyl acetate and water. The organic layer was dried over magnesium sulfate, and the residue was vacuum dried, to give 35.6 g of ethyl 2-chloroisonicotinate as shown in Table 132 below.

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1667 - 1675
[2]Patent: WO2005/70934,2005,A1 .Location in patent: Page/Page column 39-40; 81-82
[3]Patent: WO2003/99787,2003,A1 .Location in patent: Page 21
[4]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 2286 - 2297

2
[ 13602-12-5 ]
[ 54453-93-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 73 percent / phosphorus oxychloride / 7 h / Heating 2: 1,3-dicyclohexylcarbodiimide, 4-(dimethylamino)pyridine / CH₂Cl₂ / Ambient temperature

Reference： [1]Anderson, Wayne K.; Dean, Dennis C.; Endo, Toshiyasu [Journal of Medicinal Chemistry, 1990, vol. 33, # 6, p. 1667 - 1675]

3
[ 54453-93-9 ]
[ 100704-10-7 ]

Yield	Reaction Conditions	Operation in experiment
		Stage a) (2-Chloropyridin-4-yl)methanol To a solution of 14.85 g of ethyl 2-chloroisonicotinate in 300 mL of ethanol are added, under argon, 9.08 g of sodium borohydride portionwise at 40 C. for 45 minutes. After addition, the reaction mixture is stirred for 15 minutes and the temperature is then gradually raised to reflux, which is maintained for 4 hours. After cooling to room temperature, 50 mL of saturated ammonium chloride solution are added and the solvents are evaporated off under reduced pressure. The residue is taken up in 200 mL of water and extracted with 3100 mL of ethyl acetate, and the organic phase is washed with 2100 mL of saturated sodium chloride solution, dried over sodium sulfate and filtered. After evaporation under reduced pressure, the product is obtained in the form of a white solid: 11.4 g. Rf TLC silica=0.38 (eluent: dichloromethane/methanol 90/10).
	With sodium tetrahydroborate; In ethanol; at 0℃; for 3h;Heating / reflux;	2.04 g of sodium borohydride are added portionwise to a solution of 1.7 g of ethyl 2-chloropyridine-4-carboxylate in 20 ml of ethanol, under an inert atmosphere of argon at a temperature in the region of 0 C. The reaction mixture is refluxed with stirring for 3 hours and then concentrated to dryness under reduced pressure. The residue thus obtained is taken up in dichloromethane and then washed with water. The organic phase is dried over magnesium sulfate, filtered and then concentrated to dryness under reduced pressure. 1 g of 2-chloro-4-(hydroxymethyl)pyridine is thus obtained.

Reference： [1]Patent: US6362336,2002,B1 .Location in patent: Example 58
[2]Patent: US2009/82329,2009,A1 .Location in patent: Page/Page column 16
[3]Patent: US2004/248884,2004,A1 .Location in patent: Page 120

4
[ 65854-91-3 ]
[ 54453-93-9 ]
[ 1050202-90-8 ]

Reference： [1]Patent: WO2005/113513,2005,A2 .Location in patent: Page/Page column 178

5
[ 1221448-69-6 ]
[ 54453-93-9 ]
[ 1221448-70-9 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; N,N-dimethyl-formamide; at 20 - 80℃; for 3.0h;	Reference Example 4 2-(7-Bromo-1H-indole-5-yl)isonicotinic acid ethyl ester To a mixed solution of 5-(4, 4, 5, 5-tetramethyl-[1, 3, 2] dioxaborolane-2-yl)-2, 3-dihydroindole-1-carboxylic acid benzyl ester (3.0 g) in dimethylformamide (40 mL) and water (4 mL) were added 2-chloroisonicotinic acid ethyl ester (1.5 g), tetrakis (triphenylphosphine)palladium (0.46 g) and cesium carbonate (3.9 g) at room temperature, and this mixture was stirred at 80C for 3 hours. To the reaction mixture was added water, and the resulting mixture was extracted with ethyl acetate. The organic layer was washed with water and brine, dried over magnesium sulfate, and concentrated. The residue was purified by column chromatography on silica gel (eluent: ethyl acetate/hexane) to give 5-(4-ethoxycarbonylpyridine-2-yl)-2, 3-dihydroindole-1-carboxylic acid benzyl ester (1.4 g).

Reference： [1]Patent: EP2338887,2011,A1 .Location in patent: Page/Page column 16

6
[ 54453-93-9 ]
[ 58481-04-2 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrazine hydrate; In ethanol; for 5h;Reflux;	General procedure: For the synthesis of substituted benzoylhydrazines, a mixture of corresponding esters (20 mmol), 85% hydrazine hydrate (20 mmol) in ethanol (35 ml) was heated to reflux for 5 h. After that, the solution was poured into ice-water. The precipitate was filtered and crystallized from ethanol.

Reference： [1]European Journal of Medicinal Chemistry,2012,vol. 47,p. 473 - 478
[2]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 2286 - 2297

7
[ 54453-93-9 ]
[ 13362-30-6 ]

Reference： [1]Tetrahedron Letters,2013,vol. 54,p. 414 - 418

8
[ 54453-93-9 ]
[ 1216171-07-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium diacetate; tricyclohexylphosphine / water; toluene / 16 h / 120 °C / Inert atmosphere 2: lithium hydroxide / water; tetrahydrofuran / 1 h / 80 °C

Reference： [1]Current Patent Assignee: JIANGSU HENGRUI MEDICINE CO., LTD. - CN113264945, 2021, A

9
[ 54453-93-9 ]
[ 89465-51-0 ]

Yield	Reaction Conditions	Operation in experiment
90%	With hydrazine hydrate In ethanol; water at 160℃; for 1.5h; Microwave irradiation;	2-Hydrazinylpyridine-4-carbohydrazide (2a). Ethyl 2-chloroisonicotinate (740 mg,4.00 mmol), hydrazine hydrate (88% solution in water, 2.3 mL, 40.0 mmol), and ethanol(0.7 mL) were combined in a 30 mL G30 vial and covered with a septum. The vial wasplaced in a Monowave 300 microwave reactor, and the mixture was heated to 160 Cover the course of 5 min (power did not exceed 135 watts), after which this temperaturewas maintained for 1.5 h (controlled by IR sensor, MW power within 10 watts, 10-15 barpressure). The resulting mixture was poured into water (40 mL) and filtrated. The resultingprecipitate was washed with water several times (2 30 mL). It was recrystallized fromethanol to afford 2a as a pale-yellow solid, m.p. 171-172 C (ethanol); yield 601 mg(3.60 mmol, 90%). Rf 0.16, EtOAc/Et3N (20:0.1: v/v). 1H-NMR (400 MHz, DMSO-d6) 9.83(br.s, NH, 1H), 8.03 (dd, J = 5.3, 0.8 Hz, 1H), 7.61 (br.s, NH, 1H), 7.07 (t, J = 1.1 Hz, 1H),6.84 (dd, J = 5.2, 1.5 Hz, 1H), 4.51 (br.s, NH, 2H), 4.15 (br.s, NH, 2H). 13C-NMR (101 MHz,DMSO) 164.9, 162.5, 147.9, 141.5, 109.4, 104.3. FTIR (ZnSe) (cm1): 3232, 2925, 2858,1739, 1652, 1619, 1556, 1462, 1250, 1103, 1055, 874. HRMS (ES TOF, m/z) calculated forC6H9N5NaO+ ([M + Na]+): 190.0694, found: 190.0699 (2.9 ppm).

Reference： [1]Aksenov, Alexander V.; Kirilov, Nikita K.; Aksenov, Nicolai A.; Aksenov, Dmitrii A.; Sorokina, Elena A.; Lower, Carolyn; Rubin, Michael [Molecules, 2021, vol. 26, # 18]

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Isomers

Technical Information

• Acid-Catalyzed α -Halogenation of Ketones • Acyl Group Substitution • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols Convert Acyl Chlorides into Esters • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcoholysis of Anhydrides • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • Amines Convert Esters into Amides • An Alkane are Prepared from an Haloalkane • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Chichibabin Reaction • Chloroalkane Synthesis with SOCI2 • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complex Metal Hydride Reductions • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Decarboxylation of 3-Ketoacids Yields Ketones • Deprotection of Cbz-Amino Acids • Ester Cleavage • Ester Hydrolysis • Friedel-Crafts Alkylation of Benzene with Haloalkanes • General Reactivity • Grignard Reaction • Grignard Reagents Transform Esters into Alcohols • Halogenation of Alkenes • Hantzsch Pyridine Synthesis • Hiyama Cross-Coupling Reaction • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Preparation of Amines • Pyridines React with Grignard or Organolithium Reagents • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • Transesterification

Historical Records

Related Functional Groups of
[ 54453-93-9 ]

Chlorides

[ 1604-14-4 ]

2,6-Dichloro-isonicotinic acid ethyl ester

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[ 54453-93-9 ]

Pyridines

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Physical hazards
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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
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H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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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. 54453-93-9 ] {[proInfo.proName]}

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Calculated chemistry of [ 54453-93-9 ] Expand+

Physicochemical Properties

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Lipophilicity

Druglikeness

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Medicinal Chemistry

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Application In Synthesis of [ 54453-93-9 ]

[ 54453-93-9 ] Synthesis Path-Upstream 1~7

[ 54453-93-9 ] Synthesis Path-Downstream 1~9

Technical Information

Related Functional Groups of [ 54453-93-9 ]

Chlorides

Esters

Related Parent Nucleus of [ 54453-93-9 ]

Pyridines

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[ 54453-93-9 ]

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[ 54453-93-9 ]