[ CAS No. 53087-78-8 ]

Name: 53087-78-8|Ethyl 2-bromonicotinate|95%
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Quality Control of [ 53087-78-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 53087-78-8 ]

Product Details of [ 53087-78-8 ]

CAS No. :	53087-78-8	MDL No. :	MFCD04113825
Formula :	C₈H₈BrNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QOFKYVXBHUEWBX-UHFFFAOYSA-N
M.W :	230.06 g/mol	Pubchem ID :	1415877
Synonyms :

Calculated chemistry of [ 53087-78-8 ]

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 :	48.02
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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.399 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.643 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.099 mg/ml ; 0.000431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Safety of [ 53087-78-8 ]

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 [ 53087-78-8 ]

* 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 [ 53087-78-8 ]
Downstream synthetic route of [ 53087-78-8 ]

[ 53087-78-8 ] Synthesis Path-Upstream 1~2

1
[ 105-56-6 ]
[ 927-63-9 ]
[ 53087-78-8 ]

Yield	Reaction Conditions	Operation in experiment
94%	Stage #1: at 90℃; for 4 h;	Ethyl cyanoacetate (59 mL, 0.5 mol) was added to the reactor,1-dodecyl-3-methylimidazolium chloride50 mL,3-dimethylaminopropenal 62 mL (0.5 mol) was homogeneously mixed,The oil bath was heated to 90 ° C and incubated for 4 hours. TLC detection (petroleum ether: methylene chloride 1: 2 expansion, sublimed iodine coloring) 3-dimethylaminophenaldehyde was complete,Cool to room temperature, organic solvent1,2-dichloroethane 60mL extraction 3 times, residual phase ion water washing vacuum drying and reuse,The organic phase was passed through a dry HBr gas and the HPLC was followed by the reaction until the reaction was complete.Add the mass fraction of 20percent sodium carbonate solution to adjust the pH = 5-6, liquid,For water use1,2-dichloroethane 20mL × 3 times extraction, the organic layer, combined with water,The molecular sieves were dried, filtered and the solvent was evaporated under reduced pressure1,2-dichloroethane was recovered to give ethyl 2-bromonicotinate, 108.4 g of a light brown liquid in a yield of 94.0percent.
93.5%	Stage #1: at 40℃; Sonication Stage #2: at 40℃; Sonication	In a 500 mL three-necked flask equipped with a thermometer, first, 2-dimethylaminoacrolein (62 mL, 0.5 mol) and pyridine (20 mL) were added, and then 65 mL (0.6 mol) of ethyl cyanoacetate was added to prepare the prepared device. Into the ultrasonic instrument. Ultrasonic radiation conditions were set, and the reaction was carried out at a temperature of 40 °C, an ultrasonic power of 150 W, and a frequency of 20KHz TLC test (petroleum ether:dichloromethane 1:2 development, sublimation iodine development) 3-dimethylaminopropylene Aldehyde reaction is complete. After that, HBr gas was introduced and the ultrasonic irradiation conditions were as above, and the reaction was followed by HPLC until the reaction was completed. After the reaction is completed, add 30percent sodium hydroxide solution to adjust ρΗ = 5-6, and separate the layers. The aqueous layer is extracted with dichloromethane 20 mL x 3 times. The organic layers are combined, and the deionized water is washed with 10 mL of water. The organic layer was dried over anhydrous Na2SO4 , filtered, and the solvent was evaporated under reduced pressure in the liquid phase to obtain ethyl 2-bromonicotinate as light brown liquid, 107.5 g, with a yield of 93.5percent.

Reference： [1] Patent: CN105001154, 2017, B, . Location in patent: Paragraph 0049; 0050; 0051; 0052
[2] Patent: CN104945317, 2018, B, . Location in patent: Paragraph 0047; 0048

2
[ 105-56-6 ]
[ 53087-78-8 ]

Reference： [1] Patent: CN106349157, 2017, A,
[2] Patent: CN104945316, 2018, B,

[ 53087-78-8 ] Synthesis Path-Downstream 1~9

1
[ 591-50-4 ]
[ 53087-78-8 ]
[ 144501-28-0 ]

Reference： [1]Tetrahedron Letters,1992,vol. 33,p. 5373 - 5374

3
[ 827-54-3 ]
[ 53087-78-8 ]
[ 6163-58-2 ]
Ethyl 2-(2-naphthylethen-1-yl)pyridine-3-carboxylate Hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; triethylamine;palladium diacetate; In 1,4-dioxane; N-methyl-acetamide; water; acetone;	a Ethyl 2-(2-naphthylethen-1-yl)pyridine-3-carboxylate Hydrochloride 10 g (43.5 mmol) of <strong>[53087-78-8]ethyl 2-bromopyridine-3-carboxylate</strong>, 8.7 g (56.5 mmol) of 2-vinylnaphthalene, 15 ml (0.11 mol) of triethylamine, 0.36 g of palladium(II) acetate and 0.96 g of tri-o-tolylphosphine were dissolved in 150 ml of dimethylformamide. A further 1 ml of water was then added and the entire mixture was refluxed for 3 h. The entire mixture was then extracted with ether. The organic phase was additionally washed with water, dried and concentrated in vacuo. The residue was dissolved in acetone and treated with hydrogen chloride, dissolved in dioxane. The product was then precipitated by addition of ether. 8.7 g (67%) of the product were obtained.

Reference： [1]Patent: US6630493,2003,B1

4
[ 109-04-6 ]
[ 541-41-3 ]
[ 53087-78-8 ]
[ 144-55-8 ]
[ 58-28-6 ]
2-(N-(3-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)-1-propyl)-N-methylamino)nicotinic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium; potassium iodide; diisopropylamine; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; hexane; n-heptane; water; ethyl acetate; acetonitrile;	Example 4 2-(N-(3-(10,11-Dihydro-5H-dibenz[b,f]azepin-5-yl)-1-propyl)-N-methylamino)nicotinic Acid STR7 To a solution of diisopropylamine (3.47 9, 0.034 mol) in tetrahydrofuran (100 ml) at -78 C., n-butyllithium (13 ml, 0.033 mol, 2.5M in hexane) was added. The reaction mixture was allowed to warm up to -30 C., and the mixture was then again cooled down to -78 C. Pre-cooled 2-bromopyridine (3.0 ml, 0.032 mol) was slowly added, and when addition was complete, the resulting mixture was stirred at -75 C. for 1 h. Ethyl chloroformate (5.0 ml, 0.052 mol) was added at once and the cooling bath was removed. At -10 C., saturated aqueous sodium bicarbonate (20 ml) was added followed by water (200 ml), and the mixture was extracted with ethyl acetate (3100 ml). The combined organic extracts were washed with brine (2100 ml), dried (MgSO4) and concentrated in vacuo. This afforded 9.18 g of an oil, containing crude <strong>[53087-78-8]2-bromonicotinic acid ethyl ester</strong>, which was used without further purification in the following reaction. A mixture of the above crude ester (9.18 g), N-(3-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)-1-propyl)-N-methylamine hydrochloride (8.47 g, 0.028 mol), diisopropylethylamine (10.6 g, 0.082 mol), acetonitrile (10 ml) and potassium iodide (1.70 g, 0.010 mol) was heated at reflux temperature for 28 h. Water (100 ml) was added and the mixture was extracted with ethyl acetate (3*100 ml). The combined organic extracts were washed with brine (100 ml), dried (MgSO4) and concentrated in vacuo. The residue was purified by column chromatography on silica gel (90 g) using a gradient of heptane and ethyl acetate (10:0?10:7), affording 6.63 g (36%) of crude 2-(N-(3-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)-1-propyl)-N-methylamino)nicotinic acid ethyl ester as an oil. TLC: Rf =0.74 (SiO2: heptane/ethyl acetate=1:1).
	With n-butyllithium; potassium iodide; diisopropylamine; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; hexane; n-heptane; water; ethyl acetate; acetonitrile;	EXAMPLE 4 2-(N-(3-(10,11-Dihydro-5H-dibenz[b,f]azepin-5-yl)-1-propyl)-N-methyl-amino)nicotinic acid To a solution of diisopropylamine (3.47 g, 0.034 mol) in tetrahydrofuran (100 ml) at -78 C, n-butyllithium (13 ml, 0.033 mol, 2.5 M in hexane) was added. The reaction mixture was allowed to warm up to -30 C, and the mixture was then again cooled down to -78 C. Pre-cooled 2-bromopyridine (3.0 ml, 0.032 mol) was slowly added, and when addition was complete, the resulting mixture was stirred at -75 C for 1 h. Ethyl chloroformate (5.0 ml, 0.052 mol) was added at once and the cooling bath was removed. At -10 C, saturated aqueous sodium bicarbonate (20 ml) was added followed by water (200 ml), and the mixture was extracted with ethyl acetate (3 x 100 ml). The combined organic extracts were washed with brine (2 x 100 ml), dried (MgSO4) and concentratedin vacuo. This afforded 9.18 g of an oil, containing crude <strong>[53087-78-8]2-bromonicotinic acid ethyl ester</strong>, which was used without further purification in the following reaction. A mixture of the above crude ester (9.18 g), N-(3-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)-1-propyl)-N-methylamine hydrochloride (8.47 g, 0.028 mol), diisopropylethylamine (10.6 g, 0.082 mol), acetonitrile (10 ml) and potassium iodide (1.70 g, 0.010 mol) was heated at reflux temperature for 28 h. Water (100 ml) was added and the mixture was extracted with ethyl acetate (3 x 100 ml). The combined organic extracts were washed with brine (100 ml), dried (MgSO4) and concentrated in vacuo. The residue was purified by column chromatography on silica gel (90 g) using a gradient of heptane and ethyl acetate (10:0 --> 10:7), affording 6.63 g (36%) of crude 2-(N-(3-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)-1-propyl)-N-methylamino)nicotinic acid ethyl ester as an oil. TLC: Rf = 0.74 (SiO2: heptane/ethyl acetate = 1:1).

Reference： [1]Patent: US5962449,1999,A
[2]Patent: EP820443,2001,B1

5
[ 53087-78-8 ]
[ 62-53-3 ]
[ 1448801-60-2 ]

Reference： [1]Chemical Communications,2013,vol. 49,p. 7352 - 7354

6
[ 53087-78-8 ]
[ 62-53-3 ]
[ 115891-18-4 ]

Reference： [1]Chemical Communications,2013,vol. 49,p. 7352 - 7354

7
[ 105-56-6 ]
[ 927-63-9 ]
[ 53087-78-8 ]

Yield	Reaction Conditions	Operation in experiment
94%		Ethyl cyanoacetate (59 mL, 0.5 mol) was added to the reactor,1-dodecyl-3-methylimidazolium chloride50 mL,3-dimethylaminopropenal 62 mL (0.5 mol) was homogeneously mixed,The oil bath was heated to 90 C and incubated for 4 hours. TLC detection (petroleum ether: methylene chloride 1: 2 expansion, sublimed iodine coloring) 3-dimethylaminophenaldehyde was complete,Cool to room temperature, organic solvent1,2-dichloroethane 60mL extraction 3 times, residual phase ion water washing vacuum drying and reuse,The organic phase was passed through a dry HBr gas and the HPLC was followed by the reaction until the reaction was complete.Add the mass fraction of 20% sodium carbonate solution to adjust the pH = 5-6, liquid,For water use1,2-dichloroethane 20mL × 3 times extraction, the organic layer, combined with water,The molecular sieves were dried, filtered and the solvent was evaporated under reduced pressure1,2-dichloroethane was recovered to give ethyl 2-bromonicotinate, 108.4 g of a light brown liquid in a yield of 94.0%.
93.5%		In a 500 mL three-necked flask equipped with a thermometer, first, 2-dimethylaminoacrolein (62 mL, 0.5 mol) and pyridine (20 mL) were added, and then 65 mL (0.6 mol) of ethyl cyanoacetate was added to prepare the prepared device. Into the ultrasonic instrument. Ultrasonic radiation conditions were set, and the reaction was carried out at a temperature of 40 C, an ultrasonic power of 150 W, and a frequency of 20KHz TLC test (petroleum ether:dichloromethane 1:2 development, sublimation iodine development) 3-dimethylaminopropylene Aldehyde reaction is complete. After that, HBr gas was introduced and the ultrasonic irradiation conditions were as above, and the reaction was followed by HPLC until the reaction was completed. After the reaction is completed, add 30% sodium hydroxide solution to adjust rhoEta = 5-6, and separate the layers. The aqueous layer is extracted with dichloromethane 20 mL x 3 times. The organic layers are combined, and the deionized water is washed with 10 mL of water. The organic layer was dried over anhydrous Na2SO4 , filtered, and the solvent was evaporated under reduced pressure in the liquid phase to obtain ethyl 2-bromonicotinate as light brown liquid, 107.5 g, with a yield of 93.5%.

Reference： [1]Patent: CN105001154,2017,B .Location in patent: Paragraph 0049; 0050; 0051; 0052
[2]Patent: CN104945317,2018,B .Location in patent: Paragraph 0047; 0048

8
[ 105-56-6 ]
[ 53087-78-8 ]

Reference： [1]Patent: CN106349157,2017,A
[2]Patent: CN104945316,2018,B

9
C₁₂H₁₈N₂O₂ [ No CAS ]
[ 53087-78-8 ]

Yield	Reaction Conditions	Operation in experiment
92.4%	With hydrogen bromide; at 40℃;Microwave irradiation;	In a 500 mL three-necked flask equipped with a thermometer,First add 3-dimethylamino-acrolein 62 mL (0.5 mol) and Pyridin20 mL of pyridine, and then 65 mL (0.6 mol) of ethyl cyanoacetate,Place the prepared device in the microwave.Set microwave radiation conditions at a temperature of 40CThe microwave power is 150W and the frequency is 2450MHz.TLC test (petroleum ether: dichloromethane 1:2 developed, sublimation iodine developed) 3-dimethylaminoacrolein reaction was complete.After passing HBr gas,Microwave irradiation conditions were as above and HPLC followed the reaction until the reaction was complete.Then after the reaction is over,30% sodium hydroxide solution was added to adjust the pH=5-6, the liquid was separated, and the aqueous layer was extracted with 20 mL×3 times of dichloromethane.Combine the organic layers, and after washing, separate the liquid.The organic layer was dried over anhydrous Na2SO4, filtered, and the liquid phase was depressurized to remove the solvent.Obtained ethyl 2-bromonicotinate, 106.3 g light brown liquid,The yield was 92.4%.
	With hydrogen bromide;Green chemistry; Industrial scale;	61 mL (0.5 mol) of 3-diethylaminoacrolein,CuO 6.5 g, 12.0 g of tetraethylammonium hydroxide and 50 mL of deionized water were added to a hydrothermal reactor and 65 mL (0.6 mol) of ethyl cyanoacetate was added and the mixture was stirred at 100 C,0.3MPa under the hydrothermal reaction 0.4h, after the end of the reaction filter, dichlorobenzene 181g extraction, the organic phase and then into the dry HBr gasThe reaction was followed by the reaction, TLC (ethyl acetate, UV lamp). The reaction was carried out until the reaction was completed.The amount of 40% monomethylamine to adjust the pH to neutral, the organic phase was separated, washed with water, dried over anhydrous sodium sulfate, filtered, and the solvent was removed under reduced pressure(Recovered), 2-bromonicotinic acid ethyl ester, light brown liquid, 2-bromonicotinic acid ethyl ester content of 99.0%, the yield of 95.7%.

Reference： [1]Patent: CN104945316,2018,B .Location in patent: Paragraph 0052; 0053
[2]Patent: CN106349157,2017,A .Location in patent: Paragraph 0047; 0048

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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
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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. 53087-78-8 ]

Quality Control of [ 53087-78-8 ]

Related Doc. of [ 53087-78-8 ]

Product Details of [ 53087-78-8 ]

Calculated chemistry of [ 53087-78-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 53087-78-8 ]

Application In Synthesis of [ 53087-78-8 ]

[ 53087-78-8 ] Synthesis Path-Upstream 1~2

[ 53087-78-8 ] Synthesis Path-Downstream 1~9

Related Functional Groups of [ 53087-78-8 ]

Bromides

Esters

Related Parent Nucleus of [ 53087-78-8 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 53087-78-8 ]

Related Parent Nucleus of
[ 53087-78-8 ]