[ CAS No. 51269-81-9 ] {[proInfo.proName]}

Name: 51269-81-9|Methyl 5-chloronicotinate|95%
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Quality Control of [ 51269-81-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 51269-81-9 ]

SDS Specification

Alternatived Products of [ 51269-81-9 ]

Product Details of [ 51269-81-9 ]

CAS No. :	51269-81-9	MDL No. :	MFCD09702467
Formula :	C₇H₆ClNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVUWLLCWQGXPSH-UHFFFAOYSA-N
M.W :	171.58	Pubchem ID :	15421663
Synonyms :

Calculated chemistry of [ 51269-81-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.53
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.66 mg/ml ; 0.0097 mol/l
Class :	Soluble
Log S (Ali) :	-1.75
Solubility :	3.02 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.333 mg/ml ; 0.00194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Safety of [ 51269-81-9 ]

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 [ 51269-81-9 ]

* 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 [ 51269-81-9 ]
Downstream synthetic route of [ 51269-81-9 ]

[ 51269-81-9 ] Synthesis Path-Upstream 1~5

1
[ 67-56-1 ]
[ 22620-27-5 ]
[ 51269-81-9 ]

Yield	Reaction Conditions	Operation in experiment
80%	at 75℃; for 12 h;	To a stirred solution of 5-chloronicotinic acid (LV, 5 g; 31.8 mmol) in methanol (40 ml) was added sulfuric acid (4 ml). The reaction mixture was heated at 75°C for 12 h. The reaction mixture was cooled, concentrated under reduced pressure and diluted with water. The aqueous layer was extracted with ethyl acetate. The combined organic layers were washed with sodium bicarbonate, brine, dried over Na2504, filtered and concentrated under vacuum to affordmethyl 5-chloronicotinate as a white solid (LVI; 4.4 g, 80percent yield). ‘H NMR (400 MHz, CDC13): ö 9.08 (d, J = 1.6 Hz, 1H), 8.73 (d, J = 2.4 Hz, 1H), 8.28-8.27 (t, J = 2.0 Hz, 1H), 3.96 (s, 3H). MS (M+1): 172.12
79%	at 0℃; for 4 h; Reflux	To a solution of 5-chloro-nicotinic acid (20.0 g, 127 mmol, purchased from Matrix Scientific, Columbia, S.C., USA) in methanol (200 mL) at 0° C. was added thionyl chloride (18.6 mL, 255 mmol). The reaction mixture was refluxed for 4 hours. After cooling to room temperature the mixture was diluted with saturated aqueous sodium bicarbonate, extracted with AcOEt (3×300 mL), dried over sodium sulfate, filtered and concentrated under reduced pressure to afford crude 5-chloro-nicotinic acid methyl ester (17.2 g, 79percent). ¹H NMR (400 MHz, CDCl₃) δ ppm 9.10 (d, J=1.4 Hz, 1H), 8.75 (d, J=2.3 Hz, 1H), 8.29 (d, J=2.0 Hz, 1H), 3.98 (s, 3H). MS m/z 171.8
120 mg	With sulfuric acid In methanol at 70℃;	5-Chloronicotinic acid (200 mg, 1.269 mmol) was refluxed overnight in the presence of concentrated sulfuric acid (8.20 mg, 0.063 mmol) in methanol (10 ml_) at 70 °C. The reaction was monitored by TLC. After completion of the reaction, the solvent was removed by vacuum and the compound was purified by column chromatography affording the title compound (120 mg). H NMR (400 MHz, CDCI₃): δ 9.07 (d, 1 H, J = 1.6 Hz), 8.72 (d, 1 H, J = 2.0 Hz), 8.26 (m, 1 H), 3.95 (s, 1 H).

698 mg

at 0℃; for 24 h; Reflux

[0344j Methyl 5-chloronicotinate, Example 3.38. To a suspension of 5- chloronicotinic acid (0.68 mL, 6.35 mmol) in MeOH (8 mL) was added thionyl chloride (1.5 mL, 20.55 mmol) at 0 °C dropwise. The resulting mixture was heated at reflux for 24 h. The mixture was concentrated and 50 mL of saturated aqueous sodium bicarbonate solution was added to the residue. The resulting mixture was extracted with EtOAc (4 x 50 mL). The combined extracts were washed with sodium bicarbonate solution, water, and brine, and then dried with anhydrous sodium sulfate. The drying agent was removed by filtration and washed with EtOAc. The filtrate was concentrated in vacuo and dried to give the title compound (3.38, 698 mg). ‘H NMR (400 MHz, CDC13) 9.80 (d, J 1.7 Hz, 1H), 8.73 (d, J= 2.4 Hz, 1H), 8.27 (dd, J= 2.4, 2.4 Hz, 1H), 3.96 (s, 3H).

Reference： [1] Patent: WO2015/97122, 2015, A1, . Location in patent: Page/Page column 100
[2] Patent: US2014/107340, 2014, A1, . Location in patent: Paragraph 0123
[3] Journal of Medicinal Chemistry, 2013, vol. 56, # 23, p. 9496 - 9508
[4] Chemische Berichte, 1928, vol. 61, p. 2211
[5] Patent: WO2009/6370, 2009, A1, . Location in patent: Page/Page column 27-28
[6] Patent: WO2013/25805, 2013, A1, . Location in patent: Page/Page column 93
[7] Patent: WO2016/187308, 2016, A1, . Location in patent: Paragraph 0343; 0344

2
[ 67-56-1 ]
[ 56055-54-0 ]
[ 201230-82-2 ]
[ 51269-81-9 ]
[ 220656-93-9 ]
[ 106014-21-5 ]

Reference： [1] Tetrahedron, 1999, vol. 55, # 2, p. 393 - 404

3
[ 51269-81-9 ]
[ 22620-34-4 ]

Yield	Reaction Conditions	Operation in experiment
54%	With methanol; sodium tetrahydroborate In dichloromethane at 0 - 20℃; for 18 h;	To a solution of 5-chloro-nicotinic acid methyl ester (17.2 g, 101 mmol) in methanol (230 mL) and DCM (230 mL) at 0° C. was added sodium borohydride (16.4 g, 434 mmol). The reaction mixture was stirred at room temperature for 18 hours. After completion, the reaction mixture was concentrated under reduced pressure, diluted with water (300 mL) and extracted with AcOEt (3×300 mL). The combined organic layer was dried over sodium sulfate, filtered, and concentrated under reduced pressure. The residue was then purified by silica gel chromatography to afford (5-chloro-pyridin-3-yl)-methanol (7.8 g, 54percent). ¹H NMR (400 MHz, DMSO-d6) δ ppm 8.45-8.52 (m, 2H), 7.83 (s, 1H), 5.45 (t, J=5.8 Hz, 1H), 4.55 (t, J=5.7 Hz, 2H). MS m/z 144.1

Reference： [1] Patent: US2014/107340, 2014, A1, . Location in patent: Paragraph 0124
[2] Patent: WO2009/6370, 2009, A1, . Location in patent: Page/Page column 28

4
[ 67-56-1 ]
[ 56055-54-0 ]
[ 201230-82-2 ]
[ 51269-81-9 ]
[ 220656-93-9 ]
[ 106014-21-5 ]

Reference： [1] Tetrahedron, 1999, vol. 55, # 2, p. 393 - 404

5
[ 67-56-1 ]
[ 56055-54-0 ]
[ 201230-82-2 ]
[ 51269-81-9 ]
[ 220656-93-9 ]
[ 106014-21-5 ]

Reference： [1] Tetrahedron, 1999, vol. 55, # 2, p. 393 - 404

[ 51269-81-9 ] Synthesis Path-Downstream 1~3

1
[ 67-56-1 ]
[ 22620-27-5 ]
[ 51269-81-9 ]

Yield	Reaction Conditions	Operation in experiment
80%	With sulfuric acid; at 75℃; for 12h;	To a stirred solution of <strong>[22620-27-5]5-chloronicotinic acid</strong> (LV, 5 g; 31.8 mmol) in methanol (40 ml) was added sulfuric acid (4 ml). The reaction mixture was heated at 75C for 12 h. The reaction mixture was cooled, concentrated under reduced pressure and diluted with water. The aqueous layer was extracted with ethyl acetate. The combined organic layers were washed with sodium bicarbonate, brine, dried over Na2504, filtered and concentrated under vacuum to affordmethyl 5-chloronicotinate as a white solid (LVI; 4.4 g, 80% yield). ?H NMR (400 MHz, CDC13): oe 9.08 (d, J = 1.6 Hz, 1H), 8.73 (d, J = 2.4 Hz, 1H), 8.28-8.27 (t, J = 2.0 Hz, 1H), 3.96 (s, 3H). MS (M+1): 172.12
79%	With thionyl chloride; at 0℃; for 4h;Reflux;	To a solution of <strong>[22620-27-5]5-chloro-nicotinic acid</strong> (20.0 g, 127 mmol, purchased from Matrix Scientific, Columbia, S.C., USA) in methanol (200 mL) at 0 C. was added thionyl chloride (18.6 mL, 255 mmol). The reaction mixture was refluxed for 4 hours. After cooling to room temperature the mixture was diluted with saturated aqueous sodium bicarbonate, extracted with AcOEt (3×300 mL), dried over sodium sulfate, filtered and concentrated under reduced pressure to afford crude <strong>[22620-27-5]5-chloro-nicotinic acid</strong> methyl ester (17.2 g, 79%). 1H NMR (400 MHz, CDCl3) delta ppm 9.10 (d, J=1.4 Hz, 1H), 8.75 (d, J=2.3 Hz, 1H), 8.29 (d, J=2.0 Hz, 1H), 3.98 (s, 3H). MS m/z 171.8
	With sulfuric acid; for 18h;Heating / reflux;	Concentrated H2SO4 (105 muL, 1.26 mmol) was added to a solution of <strong>[22620-27-5]5-chloronicotinic acid</strong> (1.0 g, 6.35 mmol) in methanol (12.7 mL) and the mixture was heated at reflux. After 18 h, the mixture was cooled to room temperature then partitioned between water (200 mL) and CH2CI2 (200 mL) and carefully neutralized with solid K2CO3. The phases were separated and the aqueous phase was extracted with CH2CI2 (200 mL). The combined organic phase was dried (MgStheta4), filtered and concentrated in vacuo to afford 1.2 g of crude methyl 5-chloronicotinate that was used without further purification.

120 mg	With sulfuric acid; In methanol; at 70℃;	5-Chloronicotinic acid (200 mg, 1.269 mmol) was refluxed overnight in the presence of concentrated sulfuric acid (8.20 mg, 0.063 mmol) in methanol (10 ml_) at 70 C. The reaction was monitored by TLC. After completion of the reaction, the solvent was removed by vacuum and the compound was purified by column chromatography affording the title compound (120 mg). H NMR (400 MHz, CDCI3): delta 9.07 (d, 1 H, J = 1.6 Hz), 8.72 (d, 1 H, J = 2.0 Hz), 8.26 (m, 1 H), 3.95 (s, 1 H).
698 mg	With thionyl chloride; at 0℃; for 24h;Reflux;	[0344j Methyl 5-chloronicotinate, Example 3.38. To a suspension of 5- chloronicotinic acid (0.68 mL, 6.35 mmol) in MeOH (8 mL) was added thionyl chloride (1.5 mL, 20.55 mmol) at 0 C dropwise. The resulting mixture was heated at reflux for 24 h. The mixture was concentrated and 50 mL of saturated aqueous sodium bicarbonate solution was added to the residue. The resulting mixture was extracted with EtOAc (4 x 50 mL). The combined extracts were washed with sodium bicarbonate solution, water, and brine, and then dried with anhydrous sodium sulfate. The drying agent was removed by filtration and washed with EtOAc. The filtrate was concentrated in vacuo and dried to give the title compound (3.38, 698 mg). ?H NMR (400 MHz, CDC13) 9.80 (d, J 1.7 Hz, 1H), 8.73 (d, J= 2.4 Hz, 1H), 8.27 (dd, J= 2.4, 2.4 Hz, 1H), 3.96 (s, 3H).

Reference： [1]Patent: WO2015/97122,2015,A1 .Location in patent: Page/Page column 100
[2]Patent: US2014/107340,2014,A1 .Location in patent: Paragraph 0123
[3]Journal of Medicinal Chemistry,2013,vol. 56,p. 9496 - 9508
[4]Chemische Berichte,1928,vol. 61,p. 2211
[5]Patent: WO2009/6370,2009,A1 .Location in patent: Page/Page column 27-28
[6]Patent: WO2013/25805,2013,A1 .Location in patent: Page/Page column 93
[7]Patent: WO2016/187308,2016,A1 .Location in patent: Paragraph 0343; 0344

2
[ 67-56-1 ]
[ 56055-54-0 ]
[ 201230-82-2 ]
[ 51269-81-9 ]
[ 220656-93-9 ]
[ 106014-21-5 ]
trimethyl pyridine-2,3,5-tricarboxylate [ No CAS ]

Reference： [1]Tetrahedron,1999,vol. 55,p. 393 - 404

3
[ 51269-81-9 ]
[ 22620-34-4 ]

Yield	Reaction Conditions	Operation in experiment
54%	With methanol; sodium tetrahydroborate; In dichloromethane; at 0 - 20℃; for 18h;	To a solution of 5-chloro-nicotinic acid methyl ester (17.2 g, 101 mmol) in methanol (230 mL) and DCM (230 mL) at 0 C. was added sodium borohydride (16.4 g, 434 mmol). The reaction mixture was stirred at room temperature for 18 hours. After completion, the reaction mixture was concentrated under reduced pressure, diluted with water (300 mL) and extracted with AcOEt (3×300 mL). The combined organic layer was dried over sodium sulfate, filtered, and concentrated under reduced pressure. The residue was then purified by silica gel chromatography to afford (5-chloro-pyridin-3-yl)-methanol (7.8 g, 54%). 1H NMR (400 MHz, DMSO-d6) delta ppm 8.45-8.52 (m, 2H), 7.83 (s, 1H), 5.45 (t, J=5.8 Hz, 1H), 4.55 (t, J=5.7 Hz, 2H). MS m/z 144.1
	With methanol; sodium tetrahydroborate; In dichloromethane; at 20℃; for 18h;	Sodium borohydride (790 mg, 20.9 mmol) was added to a solution of crude methyl 5-chloronicotinate (-6.35 mmol) in methanol (10 mL) and CH2CI2 (10 mL). After 18 h at room temperature, the reaction mixture was concentrated in vacuo. Water (50 mL) was added and the mixture was extracted with CH2CI2 (3x50 mL).The organic phase was dried (MgStheta4), filtered and concentrated in vacuo. . Purification of the crude residue by chromatography on 40 g silica gel (hexanes ? EtOAc, gradient) afforded 510 mg (56% over two steps) of(5-chloropyridin-3-yl)methanol.

Reference： [1]Patent: US2014/107340,2014,A1 .Location in patent: Paragraph 0124
[2]Patent: WO2009/6370,2009,A1 .Location in patent: Page/Page column 28

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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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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. 51269-81-9 ] {[proInfo.proName]}

Quality Control of [ 51269-81-9 ]

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[ 51269-81-9 ] Synthesis Path-Upstream 1~5

[ 51269-81-9 ] Synthesis Path-Downstream 1~3

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Chlorides

Esters

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Pyridines

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[ 51269-81-9 ]

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[ 51269-81-9 ]