[ CAS No. 1083057-12-8 ] {[proInfo.proName]}

Name: 1083057-12-8|tert-Butyl 3-(3-methylpyridin-2-yl)benzoate|97%
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SKU: A211665
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Quality Control of [ 1083057-12-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1083057-12-8 ]

SDS Specification

Alternatived Products of [ 1083057-12-8 ]

Product Details of [ 1083057-12-8 ]

CAS No. :	1083057-12-8	MDL No. :	MFCD26383927
Formula :	C₁₇H₁₉NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNFCTMXMAKNWDJ-UHFFFAOYSA-N
M.W :	269.34	Pubchem ID :	57516851
Synonyms :

Calculated chemistry of [ 1083057-12-8 ]

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.38
TPSA :	39.19 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0249 mg/ml ; 0.0000926 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.0157 mg/ml ; 0.0000583 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.83
Solubility :	0.000399 mg/ml ; 0.00000148 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Safety of [ 1083057-12-8 ]

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 [ 1083057-12-8 ]

* 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 [ 1083057-12-8 ]
Downstream synthetic route of [ 1083057-12-8 ]

[ 1083057-12-8 ] Synthesis Path-Upstream 1~1

1
[ 1083057-12-8 ]
[ 1083057-14-0 ]

Reference： [1] Patent: US2013/186801, 2013, A1,
[2] Patent: WO2013/185112, 2013, A1,
[3] Patent: WO2014/71122, 2014, A1,
[4] Patent: WO2015/73231, 2015, A1,
[5] Patent: US2015/231142, 2015, A1,
[6] Patent: US2016/324788, 2016, A1,
[7] Patent: US2011/98311, 2011, A1,
[8] Patent: WO2018/107100, 2018, A1,

[ 1083057-12-8 ] Synthesis Path-Downstream 1~14

1
[ 3430-17-9 ]
[ 220210-56-0 ]
[ 1083057-12-8 ]

Yield	Reaction Conditions	Operation in experiment
82%		Synthesis of t°rf-butyl-3-(3-methylpyridin-2-yl)benzoate (compound 4).1. toluene, 2M K2CO3tBu[00259] 2-Bromo-3-methylpyridine (1.0 eq) is dissolved in toluene (12 vol). K2CO3 (4.8 eq) is added followed by water (3.5 vol) and the mixture heated to 65 0C under a stream of N2 for 1 hour. 3-(t-Butoxycarbonyl)phenylboronic acid (1.05 eq) and Pd(dppf)Cl2-CH2Cl2 (0.015 eq) are then added and the mixture is heated to 80 0C. After 2 hours, the heat is turned off, water is added (3.5 vol) and the layers are allowed to separate. The organic phase is then washed with water (3.5 vol) and extracted with 10% aqueous methanesulfonic acid (2 eq MsOH, 7.7 vol). The aqueous phase is made basic with 50% aqueous NaOH (2 eq) and extracted with EtOAc (8 vol). <n="55"/>The organic layer is concentrated to afford crude compound 4 (82%) that is used directly in the next step.
82%		2-Bromo-3-methylpyridine (1.0 eq.) was dissolved in toluene (12 vol). K2CO3 (4.8 equivalents) and water (3.5 volumes) were added in that order. The resulting mixture was heated to 65 C under a stream of N 2 and held for 1 hour. Then 3-(t-butoxycarbonyl)phenylboronic acid (1.05 equivalents) and Pd(dppf)Cl2CH2Cl2 (0.015 eq.) were added and the mixture was heated to 80 C. After 2 hours, the heater was turned off, water (3.5 vol) was added and the layers were separated. The organic phase was then washed with water (3.5 vol) and extracted with 10% aqueous m. The aqueous phase was made basic with 50% aq. EtOAc (2 EtOAc). The organic layer was concentrated to give crude 3-(3-methylpyridin-2-yl)benzoic acid butyl ester (82%) which was used directly in the next step.
		2-Bromo-3-methylpyridine (1.0 eq) is dissolved in toluene (12 vol). K2CO3 (4.8 eq) is added followed by water (3.5 vol) and the mixture heated to 65 0C under a stream of N2 for 1 hour. 3-(t-Butoxycarbonyl)phenylboronic acid (1.05 eq) and Pd(dppf)Cl2-CH2Cl2 (0.015 eq) are then added and the mixture is heated to 80 0C. After 2 hours, the heat is turned off, water is added (3.5 vol) and the layers are allowed to separate. The organic phase is then washed with water (3.5 vol) and extracted with 10% aqueous methanesulfonic acid (2 eq MsOH, 7.7 vol). The aqueous phase is made basic with 50% aqueous NaOH (2 eq) and extracted with EtOAc (8 vol). <n="24"/>The organic layer is concentrated to afford crude tert-butyl-3-(3-methylpyridin-2-yl)benzoate (82%) that is used directly in the next step.

		2-Bromo-3-methylpyridine (1.0 eq) is dissolved in toluene (12 vol). K2CO3 (4.8 eq) is added followed by water (3.5 vol) and the mixture heated to 65 0C under a stream of N2 for 1 hour. 3-(?-Butoxycarbonyl)phenylboronic acid (1.05 eq) and Pd(dppf)Cl2-CH2Cl2 (0.015 eq) are then added and the mixture is heated to 80 0C. After 2 hours, the heat is turned off, water is added (3.5 vol) and the layers are allowed to separate. The organic phase is then washed with water (3.5 vol) and extracted with 10% aqueous methanesulfonic acid (2 eq MsOH, 7.7 vol). The aqueous phase is made basic with 50% aqueous NaOH (2 eq) and extracted with EtOAc (8 vol). The organic layer is concentrated to afford crude tert-butyl-3-(3-methylpyridin-2-yl)benzoate (82%) that is used directly in the next step.
		Preparation of tert-butyl-3-(3-methylpyridin-2-yl)benzoate 2-Bromo-3-methylpyridine (1.0 eq) was dissolved in toluene (12 vol). K2CO3 (4.8 eq) was added, followed by water (3.5 vol). The resulting mixture was heated to 65 C. under a stream of N2 for 1 hour. 3-(t-Butoxycarbonyl)phenylboronic acid (1.05 eq) and Pd(dppf)Cl2.CH2Cl2 (0.015 eq) were then added and the mixture was heated to 80 C. After 2 hours, the heat was turned off, water was added (3.5 vol), and the layers were allowed to separate. The organic phase was then washed with water (3.5 vol) and extracted with 10% aqueous methanesulfonic acid (2 eq MsOH, 7.7 vol). The aqueous phase was made basic with 50% aqueous NaOH (2 eq) and extracted with EtOAc (8 vol). The organic layer was concentrated to afford crude tert-butyl-3-(3-methylpyridin-2-yl)benzoate (82%) that was used directly in the next step.
		2-Bromo-3-methylpy:ridine (1.0 eq) was dissolved in toluene (12 vol). K2C03 (4.8eq) was added, followed by water (3.5 vol). The resulting mixture was heated to 65 oc under astream ofN2 for 1 hour. 3-(t-Butoxycarbonyl)phenylboronic acid (L05 eq) andPd(dppf)Ch·CH2CI2 (0.(H5 eq) were then added and the mixture was heated to 80 oc After 2hours, the heat was turned oft~ water was added (3.5 vol), and the layers were allowed toseparate. The organic phase was then washed with water (3.5 vol) and extracted with 10%)aqueous methanesulfonic acid (2 eq MsOH, 7.7 vol). The aqueous phase was made basic withS0%1 aqueous NaOH (2 eq) and extracted with EtOAc (8 vol). The organic layer wasconcentrated to afford crude tert-butyl-3-(3-methylpyridin-2-yl)benzoate (82%) that was useddirectly in the next step.
		[00299] 2-Bromo-3-methylpyridine (1.0 eq) was dissolved in toluene (12 vol). K2C03 ( 4.8 eq)was added, followed by water (3.5 vol). The resulting mixture was heated to 65 oc under astream ofN2 for 1 hour. 3-(t-Butoxycarbonyl)phenylboronic acid (1.05 eq) andPd(dppf)Cb·CH2Cb (0.015 eq) were then added and the mixture was heated to 80 C. After 2hours, the heat was turned off, water was added (3.5 vol), and the layers were allowed toseparate. The organic phase was then washed with water (3.5 vol) and extracted with 10%aqueous methanesulfonic acid (2 eq MsOH, 7.7 vol). The aqueous phase was made basic with50% aqueous NaOH (2 eq) and extracted with EtOAc (8 vol). The organic layer wasconcentrated to afford crude tert-butyl-3-(3-methylpyridin-2-yl)benzoate (82%) that was useddirectly in the next step.
		[00314] 2-Bromo-3-methylpyridine (1.0 eq) was dissolved in toluene (12 vol). K2C03 (4.8 eq) was added, followed by water (3.5 vol). The resulting mixture was heated to 65 C under a stream of N2 for 1 hour. 3-(^-Butoxycarbonyl)phenylboronic acid (1.05 eq) and Pd(dppf)Cl2 CH2Cl2 (0.015 eq) were then added and the mixture was heated to 80 C. After 2 hours, the heat was turned off, water was added (3.5 vol), and the layers were allowed to separate. The organic phase was then washed with water (3.5 vol) and extracted with 10% aqueous methanesulfonic acid (2 eq MsOH, 7.7 vol). The aqueous phase was made basic with 50% aqueous NaOH (2 eq) and extracted with EtOAc (8 vol). The organic layer was concentrated to afford crude /er^-butyl-3-(3-methylpyridin-2-yl)benzoate (82%) that was used directly in the next step.
	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate; In water; toluene; at 80℃; for 2h;Inert atmosphere;	2-Bromo-3-methylpyridine (1.0 eq) was dissolved in toluene (12 vol). K2CO3 (4.8 eq) was added, followed by water (3.5 vol). The resulting mixture was heated to 65 C. under a stream of N2 for 1 hour. 3-(t-Butoxycarbonyl)phenylboronic acid (1.05 eq) and Pd(dppf)Cl2.CH2Cl2 (0.015 eq) were then added and the mixture was heated to 80 C. After 2 hours, the heat was turned off, water was added (3.5 vol), and the layers were allowed to separate. The organic phase was then washed with water (3.5 vol) and extracted with 10% aqueous methanesulfonic acid (2 eq MsOH, 7.7 vol). The aqueous phase was made basic with 50% aqueous NaOH (2 eq) and extracted with EtOAc (8 vol). The organic layer was concentrated to afford crude tert-butyl-3-(3-methylpyridin-2-yl)benzoate (82%) that was used directly in the next step. 2-(3-(tert-Butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide
	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate; In water; toluene; at 80℃; for 2h;Inert atmosphere;	Preparation of tert-butyl-3-(3-methylpyridin-2-yl)benzoate 2-Bromo-3-methylpyridine (1.0 eq) was dissolved in toluene (12 vol). K2CO3 (4.8 eq) was added, followed by water (3.5 vol). The resulting mixture was heated to 65 C. under a stream of N2 for 1 hour. 3-(t-Butoxycarbonyl)phenylboronic acid (1.05 eq) and Pd(dppf)Cl2.CH2Cl2 (0.015 eq) were then added and the mixture was heated to 80 C. After 2 hours, the heat was turned off, water was added (3.5 vol), and the layers were allowed to separate. The organic phase was then washed with water (3.5 vol) and extracted with 10% aqueous methanesulfonic acid (2 eq MsOH, 7.7 vol). The aqueous phase was made basic with 50% aqueous NaOH (2 eq) and extracted with EtOAc (8 vol). The organic layer was concentrated to afford crude tert-butyl-3-(3-methylpyridin-2-yl)benzoate (82%) that was used directly in the next step.
		10 g of 2-bromo-3-methyl pyridine was dissolved in 120 ml of toluene. 38.5 g ofpotassium carbonate was added followed by 35 ml of water and the mixture heated to65 C under N2 atm for 1 hour. 13.55 g (t-butoxycarbonyl)phenylboronic acid and 0.72 gPd(dppf)C12 were added. The reaction mixture was heated to 80 C. After completion ofreaction, the reaction mass was cooled, 35 ml water was added and stined for 15 mm.The layers were separated. The organic layer was washed with 35 ml water and extracted with 230 ml 10% methane sulfonic acid. The aqueous layer was basified with 50% NaOH and extracted with 100 ml ethyl acetate. The organic layer was concentrated under vacuum to afford 13 g crude tert-butyl-3(3-methylpyridin-2-yl)benzoate (83.3 % yield).

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 3662 - 3674
[2]Patent: WO2009/76142,2009,A2 .Location in patent: Page/Page column 53-54
[3]Patent: TWI636051,2018,B .Location in patent: Sheet 76; 77
[4]Patent: WO2009/73757,2009,A1 .Location in patent: Page/Page column 22
[5]Patent: WO2010/37066,2010,A2 .Location in patent: Page/Page column 12; 27
[6]Patent: US2013/186801,2013,A1 .Location in patent: Paragraph 0367; 0368
[7]Patent: WO2013/185112,2013,A1 .Location in patent: Paragraph 00567
[8]Patent: WO2014/71122,2014,A1 .Location in patent: Paragraph 00146; 00147; 00298; 00299
[9]Patent: WO2015/73231,2015,A1 .Location in patent: Paragraph 00313-00314
[10]Patent: US2015/231142,2015,A1 .Location in patent: Paragraph 1411
[11]Patent: US2016/324788,2016,A1 .Location in patent: Paragraph 0367; 0368
[12]Patent: WO2017/17696,2017,A1 .Location in patent: Page/Page column 21; 22
[13]Patent: WO2018/107100,2018,A1 .Location in patent: Paragraph 00252
[14]Patent: WO2019/18395,2019,A1 .Location in patent: Paragraph 00200

2
[ 1083057-12-8 ]
[ 1083057-13-9 ]

Yield	Reaction Conditions	Operation in experiment
95%	With phthalic anhydride; urea hydrogen peroxide adduct; In water; ethyl acetate; at 45℃; for 4h;	Synthesis of 2-(3-(terf-butoxycarbonyl)phenyl)-3-methylpyridine-l-oxide (compound 5). urea-hydrogen peroxide phthalic anhydride EtOAc, water tBu[00261] Compound 4 (1.0 eq) is dissolved in EtOAc (6 vol). Water (0. 3 vol) is added followed by urea-hydrogen peroxide (3 eq). The phthalic anhydride (3 eq) is added portion-wise as a solid to maintain the temperature in the reactor below 45 0C. After completion of phthalic anhydride addition, the mixture is heated to 45 0C. After stirring for an additional 4 hours, the heat is turned off. 10% w/w aqueous Na2Stheta3 (1.5 eq) is added via addition funnel. After completion of Na2Stheta3 addition, the mixture is stirred for an additional 30 minutes and the layers separated. The organic layer is stirred and 10% w/w aq. Na2Ctheta3 (2 eq) is added. After stirring for 30 minutes, the layers are allowed to separate. The organic phase is washed 13% w/v aq NaCl. The organic phase is then filtered and concentrated to afford crude compound 5 (95%) that is used directly in the next step.
95%	With phthalic anhydride; dihydrogen peroxide; In water; ethyl acetate; at 45℃; for 4h;	The 3-butyl 3-(3-methylpyridin-2-yl)benzoate (1.0 eq.) was dissolved in EtOAc (6 EtOAc). Water (0.3 vol) and hydrogen peroxide urea (3 eq.) were added in that order. Phthalic anhydride (3 equivalents) was then added portionwise to the mixture in solid form at a rate to maintain the temperature in the reactor below 45 C. After the addition of phthalic anhydride was completed, the mixture was heated to 45 C. After stirring for another 4 hours, the heater was turned off. A 10% w/w aqueous Na2SO3 solution (1.5 eq.) was added via an addition funnel. After the addition of Na2SO3 was completed, the mixture was stirred for additional 30 min and the layers were separated. The organic layer was stirred and a 10% wt/wt aqueous Na2CO3 solution (2 eq.) was added. After stirring for 30 minutes, the layers were separated. The organic phase was washed with a 13% w/v NaCl aqueous solution. The organic phase was then filtered and concentrated to give crude 2-(3-(t-butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide (95%) which was used directly in the next step .
		tert-Butyl-3-(3-methylpyridin-2-yl)benzoate (1.0 eq) is dissolved in EtOAc (6 vol). Water (0. 3 vol) is added followed by urea-hydrogen peroxide (3 eq). The phthalic anhydride (3 eq) is added portion-wise as a solid to maintain the temperature in the reactor below 45 0C. After completion of phthalic anhydride addition, the mixture is heated to 45 0C. After stirring for an additional 4 hours, the heat is turned off. 10% w/w aqueous Na2SO3 (1.5 eq) is added via addition funnel. After completion of Na2SO3 addition, the mixture is stirred for an additional 30 minutes and the layers separated. The organic layer is stirred and 10% w/w aq. Na2Ctheta3 (2 eq) is added. After stirring for 30 minutes, the layers are allowed to separate. The organic phase is washed 13% w/v aq NaCl. The organic phase is then filtered and concentrated to afford crude 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-l -oxide (95%) that is used directly in the next step.

	With phthalic anhydride; urea-hydrogen peroxide; In water; ethyl acetate; at 45℃;	tert-Butyl-3-(3-methylpyridin-2-yl)benzoate (1.0 eq) is dissolved in EtOAc (6 vol). Water (0. 3 vol) is added followed by urea-hydrogen peroxide (3 eq). The phthalic anhydride (3 eq) is added portion-wise as a solid to maintain the temperature in the reactor below 45 0C. After completion of phthalic anhydride addition, the mixture is heated to 45 0C. After stirring for an additional 4 hours, the heat is turned off. 10% w/w aqueous Na2Stheta3 (1.5 eq) is added via addition funnel. After completion of Na2Stheta3 addition, the mixture is stirred for an additional 30 minutes and the layers separated. The organic layer is stirred and 10% w/w aq. Na2Ctheta3 (2 eq) is added. After stirring for 30 minutes, the layers are allowed to separate. The organic phase is washed 13% w/v aq NaCl. The organic phase is then filtered and concentrated to afford crude 2-(3-(tert-butoxycarbonyl)phenyl)-3- methylpyridine- 1 -oxide (95%) that is used directly in the next step.
	With phthalic anhydride; urea hydrogen peroxide adduct; In water; ethyl acetate; at 45℃; for 4h;	Preparation of 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide tert-Butyl-3-(3-methylpyridin-2-yl)benzoate (1.0 eq) was dissolved in EtOAc (6 vol). Water (0.3 vol) was added, followed by urea-hydrogen peroxide (3 eq). Phthalic anhydride (3 eq) was then added portionwise to the mixture as a solid at a rate to maintain the temperature in the reactor below 45 C. After completion of the phthalic anhydride addition, the mixture was heated to 45 C. After stirring for an additional 4 hours, the heat was turned off. 10% w/w aqueous Na2SO3 (1.5 eq) was added via addition funnel. After completion of Na2SO3 addition, the mixture was stirred for an additional 30 min and the layers separated. The organic layer was stirred and 10% wt/wt aqueous. Na2CO3 (2 eq) was added. After stirring for 30 minutes, the layers were allowed to separate. The organic phase was washed 13% w/v aq NaCl. The organic phase was then filtered and concentrated to afford crude 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide (95%) that was used directly in the next step.
	With phthalic anhydride; water; urea hydrogen peroxide adduct; In ethyl acetate;	tert-Butyl-3-(3-methylpyridin-2-yl)benzoate (1 .0 eq) was dissolved in EtOAc (6 vol).Water (0. 3 vol) was added, followed by urea-hydrogen peroxide (3 eq). Phthalic anhydride (3eq) was then added portionwise to the mixture as a solid at a rate to maintain the temperature inthe reactor below 45 "C. After completion of the phthalic anhydride addition, the mixture washeated to 45 oc After stirring for an additional 4 hours, the heat was turned off. 10% w/waqueous Na2S03 (1.5 eq) was added via addition funnel. After completion ofNa2S03 addition,the mixture was stirred for an additional 30 min and the layers separated. The organic layer wasstirred and 10% vtlwt aqueous. Na2C03 (2 eq) was added. After stirring for 30 minutes, thelayers were allowed to separate. The organic phase was washed 13% w/v aq NaCl. The organicphase was then filtered and concentrated to afford crude 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide (95%) that was used directly in the next step.
	With phthalic anhydride; urea hydrogen peroxide adduct; In water; ethyl acetate; at 45℃;	[00301] tert-Butyl-3-(3-methylpyridin-2-yl)benzoate (1.0 eq) was dissolved in EtOAc (6 vol).Water (0. 3 vol) was added, followed by urea-hydrogen peroxide (3 eq). Phthalic anhydride (3eq) was then added portionwise to the mixture as a solid at a rate to maintain the temperature inthe reactor below 45 C. After completion of the phthalic anhydride addition, the mixture washeated to 45 C. After stirring for an additional 4 hours, the heat was turned off. 10% w/waqueous Na2S03 (1.5 eq) was added via addition funnel. After completion ofNa2S03 addition,the mixture was stirred for an additional30 min and the layers separated. The organic layer wasstirred and 10% wt/wt aqueous. Na2C03 (2 eq) was added. After stirring for 30 minutes, thelayers were allowed to separate. The organic phase was washed 13% w/v aq NaCl. The organicphase was then filtered and concentrated to afford crude 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide (95%) that was used directly in the next step.
	With phthalic anhydride; urea hydrogen peroxide adduct; In water; ethyl acetate; at 45℃;	[00316] fer -Butyl-3-(3-methylpyridin-2-yl)benzoate (1.0 eq) was dissolved in EtOAc (6 vol). Water (0. 3 vol) was added, followed by urea-hydrogen peroxide (3 eq). Phthalic anhydride (3 eq) was then added portionwise to the mixture as a solid at a rate to maintain the temperature in the reactor below 45 C. After completion of the phthalic anhydride addition, the mixture was heated to 45 C. After stirring for an additional 4 hours, the heat was turned off. 10% w/w aqueous Na2S03 (1.5 eq) was added via addition funnel. After completion of Na2S03 addition, the mixture was stirred for an additional 30 min and the layers separated. The organic layer was stirred and 10% wt/wt aqueous. Na2C03 (2 eq) was added. After stirring for 30 minutes, the layers were allowed to separate. The organic phase was washed 13% w/v aq NaCl. The organic phase was then filtered and concentrated to afford crude 2-(3-(tert-butoxycarbonyl)phenyl)-3- methylpyridine-1 -oxide (95%) that was used directly in the next step.
	With phthalic anhydride; urea hydrogen peroxide adduct; In water; ethyl acetate; at 45℃; for 4h;	Tert-butyl-3-(3-methylpyridin-2-yl)benzoate (1.0 eq) was dissolved in EtOAc (6 vol). Water (0.3 vol) was added, followed by urea-hydrogen peroxide (3 eq). Phthalic anhydride (3 eq) was then added portionwise to the mixture as a solid at a rate to maintain the temperature in the reactor below 45 C. After completion of the phthalic anhydride addition, the mixture was heated to 45 C. After stirring for an additional 4 hours, the heat was turned off. 10% w/w aqueous Na2SO3 (1.5 eq) was added via addition funnel. After completion of Na2SO3 addition, the mixture was stirred for an additional 30 min and the layers separated. The organic layer was stirred and 10% wt/wt aqueous. Na2CO3 (2 eq) was added. After stirring for 30 minutes, the layers were allowed to separate. The organic phase was washed 13% w/v aq NaCl. The organic phase was then filtered and concentrated to afford crude 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide (95%) that was used directly in the next step.
	With phthalic anhydride; urea hydrogen peroxide adduct; In water; ethyl acetate; at 45℃; for 4h;	Preparation of 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide tert-Butyl-3-(3-methylpyridin-2-yl)benzoate (1.0 eq) was dissolved in EtOAc (6 vol). Water (0.3 vol) was added, followed by urea-hydrogen peroxide (3 eq). Phthalic anhydride (3 eq) was then added portionwise to the mixture as a solid at a rate to maintain the temperature in the reactor below 45 C. After completion of the phthalic anhydride addition, the mixture was heated to 45 C. After stirring for an additional 4 hours, the heat was turned off. 10% w/w aqueous Na2SO3 (1.5 eq) was added via addition funnel. After completion of Na2SO3 addition, the mixture was stirred for an additional 30 min and the layers separated. The organic layer was stirred and 10% wt/wt aqueous. Na2CO3 (2 eq) was added. After stirring for 30 minutes, the layers were allowed to separate. The organic phase was washed 13% w/v aq NaCl. The organic phase was then filtered and concentrated to afford crude 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide (95%) that was used directly in the next step.
13 g	With phthalic anhydride; urea hydrogen peroxide; In water; ethyl acetate; at 45℃; for 4h;	13 g of tert-butyl-3(3-methylpyridin-2-yl)benzoate was dissolved in 80 ml ethyl acetate, then 4 ml water and 15 g ureahydrogen peroxide were added. 22 g of phthalic anhydride was added portion wise and the reaction temperature was maintained below 45 C. Thereaction mixture was heated to 45 C and stined for 4 hours. After completion of reaction, the reaction mass was cooled to room temperature. 100 ml of 10% sodium sulphite solution was added slowly and the reaction mixture was stined for 30 minutes. The layers were separated and organic layer was washed with 100 ml 10% sodium carbonate and 100 ml 10% sodium chloride solution. The organic phase is then filteredand concentrated under vacuum to afford 2-(3-(tert-butoxycarbonyl)phenyl)-3- methylpyridine-1-oxide (13 g, 94.8 %).

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 3662 - 3674
[2]Patent: WO2009/76142,2009,A2 .Location in patent: Page/Page column 54
[3]Patent: TWI636051,2018,B .Location in patent: Sheet 77; 78
[4]Patent: WO2009/73757,2009,A1 .Location in patent: Page/Page column 23
[5]Patent: WO2010/37066,2010,A2 .Location in patent: Page/Page column 12; 28
[6]Patent: US2013/186801,2013,A1 .Location in patent: Page/Page column 0369; 0370
[7]Patent: WO2013/185112,2013,A1 .Location in patent: Paragraph 00568
[8]Patent: WO2014/71122,2014,A1 .Location in patent: Paragraph 00146; 00147; 00300; 00301
[9]Patent: WO2015/73231,2015,A1 .Location in patent: Paragraph 00315-00316
[10]Patent: US2015/231142,2015,A1 .Location in patent: Paragraph 1412
[11]Patent: US2016/324788,2016,A1 .Location in patent: Paragraph 0369; 0370
[12]Patent: WO2017/17696,2017,A1 .Location in patent: Page/Page column 22
[13]Patent: WO2018/107100,2018,A1 .Location in patent: Paragraph 00252
[14]Patent: WO2019/18395,2019,A1 .Location in patent: Paragraph 00200

3
[ 85-44-9 ]
aqueous Na₂SO₃ [ No CAS ]
urea-hydrogen peroxide [ No CAS ]
[ 1083057-12-8 ]
[ 1083057-13-9 ]

Yield	Reaction Conditions	Operation in experiment
95%	With sodium carbonate; In water; ethyl acetate;	2-(3-(tert-Butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide Tert-butyl-3-(3-methylpyridin-2-yl)benzoate (1.0 eq) was dissolved in EtOAc (6 vol). Water (0.3 vol) was added, followed by urea-hydrogen peroxide (3 eq). Phthalic anhydride (3 eq) was then added portionwise to the mixture as a solid at a rate to maintain the temperature in the reactor below 45 C. After completion of the phthalic anhydride addition, the mixture was heated to 45 C. After stirring for an additional 4 hours, the heat was turned off 10% w/w aqueous Na2SO3 (1.5 eq) was added via addition funnel. After completion of Na2SO3 addition, the mixture was stirred for an additional 30 min and the layers separated. The organic layer was stirred and 10% wt/wt aqueous. Na2CO3 (2 eq) was added. After stirring for 30 minutes, the layers were allowed to separate. The organic phase was washed 13% w/v aq NaCl. The organic phase was then filtered and concentrated to afford crude 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide (95%) that was used directly in the next step.

Reference： [1]Patent: US2011/98311,2011,A1

4
[ 3430-17-9 ]
[ 75-75-2 ]
[ 1083057-12-8 ]

Yield	Reaction Conditions	Operation in experiment
82%	With potassium carbonate; In water; toluene;	tert-Butyl-3-(3-methylpyridin-2-yl)benzoate 2-Bromo-3-methylpyridine (1.0 eq) was dissolved in toluene (12 vol). K2CO3 (4.8 eq) was added, followed by water (3.5 vol). The resulting mixture was heated to 65 C. under a stream of N2 for 1 hour. 3-(t-Butoxycarbonyl)phenylboronic acid (1.05 eq) and Pd(dppf)Cl2.CH2Cl2 (0.015 eq) were then added and the mixture was heated to 80 C. After 2 hours, the heat was turned off, water was added (3.5 vol), and the layers were allowed to separate. The organic phase was then washed with water (3.5 vol) and extracted with 10% aqueous methanesulfonic acid (2 eq MsOH, 7.7 vol). The aqueous phase was made basic with 50% aqueous NaOH (2 eq) and extracted with EtOAc (8 vol). The organic layer was concentrated to afford crude tert-butyl-3-(3-methylpyridin-2-yl)benzoate (82%) that was used directly in the next step.

Reference： [1]Patent: US2011/98311,2011,A1

5
[ 1083057-12-8 ]
[ 1083057-14-0 ]

Reference： [1]Patent: US2013/186801,2013,A1
[2]Patent: WO2013/185112,2013,A1
[3]Patent: WO2014/71122,2014,A1
[4]Patent: WO2015/73231,2015,A1
[5]Patent: US2015/231142,2015,A1
[6]Patent: US2016/324788,2016,A1
[7]Patent: US2011/98311,2011,A1
[8]Patent: WO2018/107100,2018,A1
[9]Patent: WO2019/18395,2019,A1
[10]Chemistry - A European Journal,2019,vol. 25,p. 3662 - 3674
[11]Patent: TWI636051,2018,B

6
[ 1083057-12-8 ]
[ 1160221-25-9 ]

Reference： [1]Patent: US2013/186801,2013,A1
[2]Patent: WO2013/185112,2013,A1
[3]Patent: WO2014/71122,2014,A1
[4]Patent: WO2015/73231,2015,A1
[5]Patent: US2015/231142,2015,A1
[6]Patent: US2016/324788,2016,A1
[7]Patent: WO2017/17696,2017,A1
[8]Patent: US2011/98311,2011,A1
[9]Patent: WO2018/107100,2018,A1
[10]Patent: WO2019/18395,2019,A1
[11]Patent: TWI636051,2018,B

7
[ 1083057-12-8 ]
[ 1160221-26-0 ]

Reference： [1]Patent: WO2014/71122,2014,A1
[2]Patent: WO2015/73231,2015,A1
[3]Patent: US2015/231142,2015,A1
[4]Patent: US2016/324788,2016,A1
[5]Patent: TWI636051,2018,B

8
[ 1083057-12-8 ]
Lumacaftor [ No CAS ]

Reference： [1]Patent: US2013/186801,2013,A1
[2]Patent: US2013/186801,2013,A1
[3]Patent: WO2014/71122,2014,A1
[4]Patent: WO2014/71122,2014,A1
[5]Patent: WO2015/73231,2015,A1
[6]Patent: WO2015/73231,2015,A1
[7]Patent: US2016/324788,2016,A1
[8]Patent: US2016/324788,2016,A1
[9]Patent: WO2017/17696,2017,A1
[10]Patent: TWI636051,2018,B

9
[ 85-44-9 ]
[ 1083057-12-8 ]
[ 124-43-6 ]
[ 1083057-13-9 ]

Yield	Reaction Conditions	Operation in experiment
95%	With sodium carbonate; In water; ethyl acetate;	Preparation of 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide tert-Butyl-3-(3-methylpyridin-2-yl)benzoate (1.0 eq) was dissolved in EtOAc (6 vol). Water (0.3 vol) was added, followed by urea-hydrogen peroxide (3 eq). Phthalic anhydride (3 eq) was then added portionwise to the mixture as a solid at a rate to maintain the temperature in the reactor below 45 C. After completion of the phthalic anhydride addition, the mixture was heated to 45 C. After stirring for an additional 4 hours, the heat was turned off. 10% w/w aqueous Na2SO3 (1.5 eq) was added via addition funnel. After completion of Na2SO3 addition, the mixture was stirred for an additional 30 min and the layers separated. The organic layer was stirred and 10% wt/wt aqueous. Na2CO3 (2 eq) was added. After stirring for 30 minutes, the layers were allowed to separate. The organic phase was washed 13% w/v aq NaCl. The organic phase was then filtered and concentrated to afford crude 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-1-oxide (95%) that was used directly in the next step.

Reference： [1]Patent: US9241934,2016,B2

10
[ 1083057-12-8 ]
3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-3-methylpyridin-2-yl)benzoic acid.HCL salt [ No CAS ]

Reference： [1]Patent: US2013/186801,2013,A1
[2]Patent: WO2013/185112,2013,A1
[3]Patent: WO2017/17696,2017,A1

11
[ 3430-17-9 ]
[ 1083057-12-8 ]

Yield	Reaction Conditions	Operation in experiment
82%	With potassium carbonate; In water; toluene;	Preparation of tert-butyl-3-(3-methylpyridin-2-yl)benzoate 2-Bromo-3-methylpyridine (1.0 eq) was dissolved in toluene (12 vol). K2CO3 (4.8 eq) was added, followed by water (3.5 vol). The resulting mixture was heated to 65 C. under a stream of N2 for 1 hour. 3-(t-Butoxycarbonyl)phenylboronic acid (1.05 eq) and Pd(dppf)Cl2.CH2Cl2 (0.015 eq) were then added and the mixture was heated to 80 C. After 2 hours, the heat was turned off, water was added (3.5 vol), and the layers were allowed to separate. The organic phase was then washed with water (3.5 vol) and extracted with 10% aqueous methanesulfonic acid (2 eq MsOH, 7.7 vol). The aqueous phase was made basic with 50% aqueous NaOH (2 eq) and extracted with EtOAc (8 vol). The organic layer was concentrated to afford crude tert-butyl-3-(3-methylpyridin-2-yl)benzoate (82%) that was used directly in the next step.

Reference： [1]Patent: US9241934,2016,B2

12
[ 1083057-12-8 ]
tert-butyl-3-(6-chloro-3-methylpyridine-2-yl)benzoate [ No CAS ]

Reference： [1]Patent: WO2017/17696,2017,A1

13
[ 1083057-12-8 ]
tert-butyl 3-(6-(1-(4-methoxyphenyl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzoate [ No CAS ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 3662 - 3674

14
[ 1083057-12-8 ]
3-(6-(1-(4-methoxyphenyl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzoic acid [ No CAS ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 3662 - 3674

Same Skeleton Products

Related Products

Historical Records

Pharmaceutical Intermediates of
[ 1083057-12-8 ]

Lumacaftor Intermediates

[ 1083057-14-0 ]

tert-Butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate

[ 862574-87-6 ]

1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarbonitrile

[ 862574-88-7 ]

1-(2,2-Difluorobenzo[1,3]dioxol-5-yl)-cyclopropanecarboxylic acid

[ 3430-17-9 ]

2-Bromo-3-methylpyridine

[ 68119-31-3 ]

2-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)acetonitrile

Related Functional Groups of
[ 1083057-12-8 ]

Aryls

[ 1083057-14-0 ]

tert-Butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate

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[ 13764-20-0 ]

2-(Pyridin-2-yl)benzoic acid

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3-(Pyridin-2-yl)benzoic acid

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[ 106047-17-0 ]

Methyl 4-(pyridin-4-yl)benzoate

Similarity: 0.81

[ 4385-77-7 ]

3-Pyridin-3-yl-benzoic acid

Similarity: 0.81

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tert-Butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate

Similarity: 0.92

[ 73987-38-9 ]

Ethyl quinoline-6-carboxylate

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Ethyl isoquinoline-7-carboxylate

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Ethyl isoquinoline-6-carboxylate

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Related Parent Nucleus of
[ 1083057-12-8 ]

Pyridines

[ 1083057-14-0 ]

tert-Butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate

Similarity: 0.92

[ 13764-20-0 ]

2-(Pyridin-2-yl)benzoic acid

Similarity: 0.84

[ 4467-07-6 ]

3-(Pyridin-2-yl)benzoic acid

Similarity: 0.84

[ 25635-17-0 ]

Ethyl 2-methylisonicotinate

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P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
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P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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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. 1083057-12-8 ] {[proInfo.proName]}

Quality Control of [ 1083057-12-8 ]

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Calculated chemistry of [ 1083057-12-8 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

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Application In Synthesis of [ 1083057-12-8 ]

[ 1083057-12-8 ] Synthesis Path-Upstream 1~1

[ 1083057-12-8 ] Synthesis Path-Downstream 1~14

Pharmaceutical Intermediates of [ 1083057-12-8 ]

Lumacaftor Intermediates

Related Functional Groups of [ 1083057-12-8 ]

Aryls

Esters

Related Parent Nucleus of [ 1083057-12-8 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Pharmaceutical Intermediates of
[ 1083057-12-8 ]

Related Functional Groups of
[ 1083057-12-8 ]

Related Parent Nucleus of
[ 1083057-12-8 ]