[ CAS No. 111841-05-5 ] {[proInfo.proName]}

Name: 111841-05-5|2-Bromo-1-(5-chloro-2-methoxyphenyl)ethanone|95%
Brand: Ambeed
SKU: A315698
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Quality Control of [ 111841-05-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 111841-05-5 ]

CAS No. :	111841-05-5	MDL No. :	MFCD01793848
Formula :	C₉H₈BrClO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKMDYDGPEROASV-UHFFFAOYSA-N
M.W :	263.52	Pubchem ID :	1989188
Synonyms :

Calculated chemistry of [ 111841-05-5 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.01
TPSA :	26.3 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0819 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.16 mg/ml ; 0.000607 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0118 mg/ml ; 0.0000448 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

Safety of [ 111841-05-5 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 111841-05-5 ]

* 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 [ 111841-05-5 ]
Downstream synthetic route of [ 111841-05-5 ]

[ 111841-05-5 ] Synthesis Path-Upstream 1~2

1
[ 6342-64-9 ]
[ 111841-05-5 ]

Yield	Reaction Conditions	Operation in experiment
99%	With copper(ll) bromide In chloroform; ethyl acetate for 3 h; Heating / reflux	Combine 5'-chloro-2'-hydroxyacetophenone (17.0 g, 100 mmol) with potassium carbonate (15.1 g, 109 mmol) and iodomethane (12.5 ML, 200 mmol) in DMF and stir in a sealed vessel overnight at RT. Remove DMF and partition the residue between water and EtOAc. Dry the combined extracts over NA2S04 and concentrate. Chromatograph the resulting residue over silica gel (EtOAc/hexanes) to allow for isolation of 1- (5- Chloro-2-methoxy-phenyl) -ethanone (17.1 g, 93 percent). MS (ES): (M+1) + 185.1, 187.1 M/Z. Dissolve 1- (5-CHLORO-2-METHOXY-PHENYL)-ETHANONE (8. 5 g, 46.2 mmol) in CHC13 (40 mL) and add this mixture to a warmed slurry of CuBr2 (20.6 g, 92.4 mmol) in EtOAc (150 mL). Heat the resulting mixture near reflux for approx. 3 h. Cool and filter the mixture and concentrate the resulting filtrate. Chromatograph the resulting residue over silica gel (CH2CL2) to allow for isolation of 2-bromo-1- (5-chloro-2-methoxy-phenyl)- ethanone (12.0 g, 99 percent). MS (ES): (M+1) + 185. 1,187. 1 m/z.

Reference： [1] Patent: WO2005/19184, 2005, A1, . Location in patent: Page/Page column 74
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1291 - 1295
[3] Patent: WO2005/19184, 2005, A1, . Location in patent: Page/Page column 43-44
[4] Chemical Communications, 2014, vol. 50, # 51, p. 6726 - 6728
[5] Patent: WO2016/16370, 2016, A1, . Location in patent: Page/Page column 44

2
[ 1450-74-4 ]
[ 111841-05-5 ]

Reference： [1] Patent: WO2016/16370, 2016, A1,

[ 111841-05-5 ] Synthesis Path-Downstream 1~40

1
[ 111841-05-5 ]
ethyl 3-amino-3-(4-phenylpiperazino)propenoate [ No CAS ]
5-(5-Chloro-2-methoxy-phenyl)-2-(4-phenyl-piperazin-1-yl)-1H-pyrrole-3-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Farmaco, Edizione Scientifica,1988,vol. 43,p. 951 - 960

2
[ 111841-05-5 ]
ethyl 3-amino-3-<3-methyl-4-(4-methylphenyl)piperazino>propenoate [ No CAS ]
5-(5-Chloro-2-methoxy-phenyl)-2-(3-methyl-4-p-tolyl-piperazin-1-yl)-1H-pyrrole-3-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Farmaco, Edizione Scientifica,1988,vol. 43,p. 951 - 960

3
[ 111841-05-5 ]
ethyl 3-amino-3-<4-(4-fluorophenyl)piperazino>propenoate [ No CAS ]
5-(5-Chloro-2-methoxy-phenyl)-2-[4-(4-fluoro-phenyl)-piperazin-1-yl]-1H-pyrrole-3-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Farmaco, Edizione Scientifica,1988,vol. 43,p. 951 - 960

4
[ 111841-05-5 ]
ethyl 3-amino-3-<4-(4-chlorophenyl)piperazino>propenoate [ No CAS ]
5-(5-Chloro-2-methoxy-phenyl)-2-[4-(4-chloro-phenyl)-piperazin-1-yl]-1H-pyrrole-3-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Farmaco, Edizione Scientifica,1988,vol. 43,p. 951 - 960

5
[ 2896-10-8 ]
[ 111841-05-5 ]
[2-(5-Chloro-2-methoxy-phenyl)-2-oxo-ethyl]-tri-p-tolyl-arsonium; bromide [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,1995,vol. 65,p. 43 - 45
Zhurnal Obshchei Khimii,1995,vol. 65,p. 53 - 55

6
[ 603-35-0 ]
[ 111841-05-5 ]
[2-(5-Chloro-2-methoxy-phenyl)-2-oxo-ethyl]-triphenyl-phosphonium; bromide [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,1995,vol. 65,p. 43 - 45
Zhurnal Obshchei Khimii,1995,vol. 65,p. 53 - 55

7
[ 6342-64-9 ]
[ 111841-05-5 ]

Yield	Reaction Conditions	Operation in experiment
99%	With copper(ll) bromide; In chloroform; ethyl acetate; for 3h;Heating / reflux;	Combine 5'-chloro-2'-hydroxyacetophenone (17.0 g, 100 mmol) with potassium carbonate (15.1 g, 109 mmol) and iodomethane (12.5 ML, 200 mmol) in DMF and stir in a sealed vessel overnight at RT. Remove DMF and partition the residue between water and EtOAc. Dry the combined extracts over NA2S04 and concentrate. Chromatograph the resulting residue over silica gel (EtOAc/hexanes) to allow for isolation of 1- (5- Chloro-2-methoxy-phenyl) -ethanone (17.1 g, 93 %). MS (ES): (M+1) + 185.1, 187.1 M/Z. Dissolve 1- (5-CHLORO-2-METHOXY-PHENYL)-ETHANONE (8. 5 g, 46.2 mmol) in CHC13 (40 mL) and add this mixture to a warmed slurry of CuBr2 (20.6 g, 92.4 mmol) in EtOAc (150 mL). Heat the resulting mixture near reflux for approx. 3 h. Cool and filter the mixture and concentrate the resulting filtrate. Chromatograph the resulting residue over silica gel (CH2CL2) to allow for isolation of 2-bromo-1- (5-chloro-2-methoxy-phenyl)- ethanone (12.0 g, 99 %). MS (ES): (M+1) + 185. 1,187. 1 m/z.
62.6%	With copper(ll) bromide; In chloroform; ethyl acetate; for 4h;Heating;	Copper(ll) bromide (22.38 g, 100 mmol) was suspended in EtOAc (120 mL) and the mixture was heated to reflux. A solution of 1-(5-chloro-2-methoxyphenyl)ethanone (10 g, 54.2 mmol) in Chloroform (80 mL) was added dropwise to the reaction. After 4 h, the reaction was filtered and concentrated in vacuo. The residue was dissolved in EtOAc and the organic mixture was washed with saturated aqueous NaHC03 and water, was dried over Na2S04 and concentrated. The residue was purified with silica gel chromatography (EtOAc/petroleum ether = 1/10) to get 2-bromo-1 -(5-chloro-2-methoxyphenyl)ethanone (9.5 g, 33.9 mmol, 62.6 % yield), m/z: [M + H]+ Calcd for C9H9BrCI02 263.0; Found 263
		Dissolve 5'-chloro-2'-hydroxyacetophenone (15.3594 g, 90.03 mmol) in 100 mL of anhydrous acetonitrile in a pressure vessel. Add K2CO3 (13.7541 g, 99.52 mmol) and MeI (25.56 ML, 180.06 mmol) to the vessel. Seal the vessel and heat the reaction mixture TO 85C FOR 18 HOURS. Cool the reaction and concentrate it in vacuo. Partition the residue between ET20 and H20. WASH the organic layers with 2N NAOH (2X). Dry the combined organic layers with MGS04. Filter off the drying agent and concentrate in vacuo to afford 13.15 g of 1- (5-CHLORO-2-METHOXY-PHENYL)-ETHANONE (79%). Suspend CuBr2 (29.44 g, 131.81 mmol) in 150 mL EtOAc and heat it to reflux. Dissolve 1- (5-CHLORO-2-METHOXY-PHENYL)-ETHANONE (13.15 g, 71.23 mmol) in 100 mL of CHC13 and add it dropwise to the reaction. After 4 hours, filter the reaction to remove the solids. Concentrate the filtrate in vacuo and dissolve the residue in EtOAc. Wash the organic layer with saturated aqueous NAHCO3 and water. Dry the organic layer with MGS04. Filter off the drying agent and concentrate in vacuo to afford 17.07 g of 2- BROMO-1- (5-CHLORO-2-METHOXY-PHENYL)-ETHANONE. Dissolve 2-BROMO-L- (5-CHLORO-2-METHOXY-PHENYL)-ETHANONE (17.07 g, 64.78 mmol) in 150 mL of CHC13 and add hexamethylenetetramine (9.09 g, 64.84 mmol) to the reaction mixture. Allow the reaction to stir at ambient temperature for 23 hours. Collect the solids via filtration and wash the solids with ET20. Slurry the solid in 100 mL of MEOH and add 50 ML of concentrated HCl to it dropwise. Heat the reaction to reflux and allow it to stir for 23 hours. Cool the reaction to ambient temperature and filter off the solids. Slurry the filtrate in MEOH and again collect the solids via filtration. Concentrate the filtrate to afford 10.99 g of 2-amino-1- (5-chloro-2-methoxy-phenyl)-ethanone hydrochloride. Dissolve 1- [3- (DIMETHYLAMINO) propyl] -3-ethylcarbodiimide hydrochloride (8.0362 g, 41.92 mmol), 4- (dimethylamino) pryidine (1.0525g, 8. 62 mmol) and adipic acid monomethyl ester (6.71 g, 41.90 mmol) in 100 mL of CH2C12 and allow it to stir at room temperature for 45 minutes. Add crude 2-amino-l- (5-chloro-2-methoxy-phenyl)- ethanone hydrochloride (10.99 g, 46.55 mmol) and triethylamine (9.42 g, 93.1 mmol) to the reaction mixture and allow it to stir at ambient temperature for 21 hours. Dilute the reaction with 200 mL of CH2CI2 and wash it with 1 N HC1 (2X), saturated aqueous NAHCO3 (2X) and brine (1X). Dry the organic layer with MGS04. Filter off the drying agent and concentrate in vacuo to afford 9.39 g of the crude titled product: mass spectrum: m/z = 342.1 (M+H).

With bromine; In dichloromethane; chloroform; at 20℃; for 2h;

To a solution of l-(5-chloro-2-methoxyphenyl)ethanone (lOOmg, 0.542 mmol) in DCM CHCI3 (1ml) was added bromine (0.029ml, 0.57 mmol) dropwise and the resulting mixture was stirred at RT until completion of the reaction on TLC plate (2 h). The organic phase was washed with water, brine, dried Na2S04) and evaporated under vacuum. The resulting bromo ethanone derivative was used directly without further purification. (Yield 95%). NMR (400MHZ, CDCI3): 7.76 (1H, d), 7.44 (1H, dd), 6.91 (1H, dd), 4.53 (2H, s), 3.90 (3H, s).

Reference： [1]Patent: WO2005/19184,2005,A1 .Location in patent: Page/Page column 74
[2]Patent: WO2019/63748,2019,A1 .Location in patent: Page/Page column 282
[3]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295
[4]Patent: WO2005/19184,2005,A1 .Location in patent: Page/Page column 43-44
[5]Chemical Communications,2014,vol. 50,p. 6726 - 6728
[6]Patent: WO2016/16370,2016,A1 .Location in patent: Page/Page column 44

8
[ 143-33-9 ]
[ 111841-05-5 ]
[ 69316-10-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295

9
[ 111841-05-5 ]
C₁₂H₁₀ClNO₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295

10
[ 111841-05-5 ]
C₁₄H₁₂ClNO₅ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295

11
[ 111841-05-5 ]
C₁₅H₁₄ClNO₅ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295

12
[ 111841-05-5 ]
C₁₃H₁₃ClN₄O₃ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295
[2]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295

13
[ 111841-05-5 ]
C₁₅H₁₅ClN₄O₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295
[2]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295

14
[ 111841-05-5 ]
C₁₆H₁₇ClN₄O₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295
[2]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295

15
[ 111841-05-5 ]
C₁₃H₁₂ClNO₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295

16
[ 111841-05-5 ]
[ 934340-26-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295

17
[ 111841-05-5 ]
[ 934340-38-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295

18
[ 111841-05-5 ]
[ 934340-41-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1291 - 1295

19
[ 111841-05-5 ]
1-(5-Chloro-2-methoxy-phenyl)-2-(triphenyl-λ⁵-phosphanylidene)-ethanone [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,1995,vol. 65,p. 43 - 45
Zhurnal Obshchei Khimii,1995,vol. 65,p. 53 - 55

20
[ 100-97-0 ]
[ 111841-05-5 ]
[ 847267-24-7 ]

Yield	Reaction Conditions	Operation in experiment
		Dissolve 5'-chloro-2'-hydroxyacetophenone (15.3594 g, 90.03 mmol) in 100 mL of anhydrous acetonitrile in a pressure vessel. Add K2CO3 (13.7541 g, 99.52 mmol) and MeI (25.56 ML, 180.06 mmol) to the vessel. Seal the vessel and heat the reaction mixture TO 85C FOR 18 HOURS. Cool the reaction and concentrate it in vacuo. Partition the residue between ET20 and H20. WASH the organic layers with 2N NAOH (2X). Dry the combined organic layers with MGS04. Filter off the drying agent and concentrate in vacuo to afford 13.15 g of 1- (5-CHLORO-2-METHOXY-PHENYL)-ETHANONE (79%). Suspend CuBr2 (29.44 g, 131.81 mmol) in 150 mL EtOAc and heat it to reflux. Dissolve 1- (5-CHLORO-2-METHOXY-PHENYL)-ETHANONE (13.15 g, 71.23 mmol) in 100 mL of CHC13 and add it dropwise to the reaction. After 4 hours, filter the reaction to remove the solids. Concentrate the filtrate in vacuo and dissolve the residue in EtOAc. Wash the organic layer with saturated aqueous NAHCO3 and water. Dry the organic layer with MGS04. Filter off the drying agent and concentrate in vacuo to afford 17.07 g of 2- BROMO-1- (5-CHLORO-2-METHOXY-PHENYL)-ETHANONE. Dissolve 2-BROMO-L- (5-CHLORO-2-METHOXY-PHENYL)-ETHANONE (17.07 g, 64.78 mmol) in 150 mL of CHC13 and add hexamethylenetetramine (9.09 g, 64.84 mmol) to the reaction mixture. Allow the reaction to stir at ambient temperature for 23 hours. Collect the solids via filtration and wash the solids with ET20. Slurry the solid in 100 mL of MEOH and add 50 ML of concentrated HCl to it dropwise. Heat the reaction to reflux and allow it to stir for 23 hours. Cool the reaction to ambient temperature and filter off the solids. Slurry the filtrate in MEOH and again collect the solids via filtration. Concentrate the filtrate to afford 10.99 g of 2-amino-1- (5-chloro-2-methoxy-phenyl)-ethanone hydrochloride. Dissolve 1- [3- (DIMETHYLAMINO) propyl] -3-ethylcarbodiimide hydrochloride (8.0362 g, 41.92 mmol), 4- (dimethylamino) pryidine (1.0525g, 8. 62 mmol) and adipic acid monomethyl ester (6.71 g, 41.90 mmol) in 100 mL of CH2C12 and allow it to stir at room temperature for 45 minutes. Add crude 2-amino-l- (5-chloro-2-methoxy-phenyl)- ethanone hydrochloride (10.99 g, 46.55 mmol) and triethylamine (9.42 g, 93.1 mmol) to the reaction mixture and allow it to stir at ambient temperature for 21 hours. Dilute the reaction with 200 mL of CH2CI2 and wash it with 1 N HC1 (2X), saturated aqueous NAHCO3 (2X) and brine (1X). Dry the organic layer with MGS04. Filter off the drying agent and concentrate in vacuo to afford 9.39 g of the crude titled product: mass spectrum: m/z = 342.1 (M+H).

Reference： [1]Patent: WO2005/19184,2005,A1 .Location in patent: Page/Page column 43-44

21
[ 40760-22-3 ]
[ 111841-05-5 ]
5-[4-(5-chloro-2-methoxy-phenyl)-oxazol-2-yl]-pentanoic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
37%		Combine 2-bromo-l- (5-chloro-2-methoxy-phenyl)-ethanone (12.0 g, 46 mmol) with 5-carbamoyl-pentanoic acid methyl ester (12.7 g, 79.9 mmol) and heat the neat mixture in a sealed vessel at 120-140C for about 6 h. Cool the mixture and add methanol and allow the mixture to stir overnight at room temperature. Concentrate the mixture and partition the residue between aq NAHC03 and EtOAc. Dry the combined extracts over NA2S04 and concentrate. Chromatography over silica gel (CHCL3) allows for recovery of 5- [4- (5-CHLORO-2-METHOXY-PHENYL)-OXAZOL-2-YL]-PENTANOIC acid methyl ester (5.5 g, 37 %). MS (ES): (M+1) + 324. 1,326. 1 M/Z.

Reference： [1]Patent: WO2005/19184,2005,A1 .Location in patent: Page/Page column 74-75

22
aqueous potassium carbonate [ No CAS ]
[ 374555-82-5 ]
[ 111841-05-5 ]
[ 374555-83-6 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; ethyl acetate;	EXAMPLE 54 To a suspension of <strong>[111841-05-5]2-bromo-1-(5-chloro-2-methoxyphenyl)-ethanone</strong> (0.12 g) in ethanol (5 ml) was added 3-(imidazol-1-yl)phenyl-thiourea (100 mg), and the mixture was heated for an hour at 90 C. After cooling to ambient temperature, the reaction mixture was taken up into a mixture of ethyl acetate and a 10% aqueous potassium carbonate solution. The separated organic layer was washed with brine, dried over potassium carbonate and evaporated under reduced pressure. The residue was triturated with diisopropyl ether to give [4-(5-chloro-2-methoxyphenyl)-thiazol-2-yl]-[3-(imidazol-1-yl)phenyl]amine (128 mg). APCI-mass: 383 (m/z, [M+H]+) NMR(DMSO-d6, delta): 3.94(3H, s), 7.10-7.30(3H, m), 7.30-7.50(3H, m), 7.55(1H, s), 7.70(1H, s), 8.15(1H, d, J=2.7 Hz), 8.22(1H, s), 8.36(1H, s)

Reference： [1]Patent: US2003/176454,2003,A1

Yield	Reaction Conditions	Operation in experiment
		(2) 5-Chloro-2-methoxyphenyl bromomethyl ketone II c-2 To a solution of 33.0 g of Compound a-3 obtained in (1) in 100 ml of CHCl3 and 200 ml of AcOEt was added 79.8 g of cupric bromide (II), and the mixture was stirred for 3 hr. under reflux. The reaction mixture was filtered, and the residue was washed with CHCl3. The filtate and the washings were put together and concentrated. The residue obtained here was dissolved in benzene, washed with 5 % potassium carbonate solution and water, dried over Na2SO4, and the solvent was distilled off. The residue was crystallized from benzene-hexane to give 31.8 g of Compound II c-2 (yield: 67 %). m.p.: 92-93 C NMR: delta CDCl3: 3.94 (s, 3H), 4.53 (s, 2H)

24
[ 111841-05-5 ]
[ 1613144-28-7 ]

Reference： [1]Chemical Communications,2014,vol. 50,p. 6726 - 6728

25
[ 111841-05-5 ]
C₂₂H₁₈ClNO₅S [ No CAS ]

Reference： [1]Chemical Communications,2014,vol. 50,p. 6726 - 6728

26
[ 3897-39-0 ]
[ 111841-05-5 ]
[ 1613144-16-3 ]

Reference： [1]Chemical Communications,2014,vol. 50,p. 6726 - 6728

27
[ 119072-55-8 ]
[ 533-58-4 ]
[ 111841-05-5 ]
(3-(tert-butylamino)benzofuran-2-yl)(5-chloro-2-methoxyphenyl)methanone [ No CAS ]

Reference： [1]Chemistry - A European Journal,2015,vol. 21,p. 998 - 1003

28
[ 1450-74-4 ]
[ 111841-05-5 ]

Reference： [1]Patent: WO2016/16370,2016,A1

29
3-(piperidin-1-ylsulfonyl)benzimidamide [ No CAS ]
[ 111841-05-5 ]
4-chloro-2-(2-(3-(piperidin-1-ylsulfonyl)phenyl)-1H-imidazol-5-yl)phenol [ No CAS ]

Reference： [1]Patent: WO2016/16370,2016,A1

30
3-(piperidin-1-ylsulfonyl)benzimidamide [ No CAS ]
[ 111841-05-5 ]
5-(5-chloro-2-methoxyphenyl)-2-(3-(piperidin-1-ylsulfonyl)phenyl)-1H-imidazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of 3-(piperidin-l-ylsulfonyl)benzimidamide (51 mg, 0.19 mmol) in THF (0.88mL) and H20 (lmL) was added NaHC03 (64 mg, 0.76 mmol). The reaction mixture was than heated under reflux for 20 min. Then, a solution of 2-bromo-l-(5-chloro-2- methoxyphenyl)ethanone (50mg, 0.19mmol) was added and reflux was extended for an additional 2 hours. The flask was removed from the oil bath, cooled to RT and the volatiles were evaporated under vacuum. The crude was than dissolved into AcOEt (15 ml), and the organic layer was washed with water, brine, dried ((Na2S04) and the solvent was removed. (Yield = 92%). NMR (400MHZ, CDCI3): 8.26 (1H, d), 8.17 (1H, s), 7.75-7.67 (4H, m), 7.18 (1H, dd), 6.90 (1H, d), 3.94 (3H, s), 3.05-2.95 (4H, m), 1.59 (4H, m), 1.38 (2H, m).

Reference： [1]Patent: WO2016/16370,2016,A1 .Location in patent: Page/Page column 46

31
[ 67-56-1 ]
[ 111841-05-5 ]
1-(5-chloro-2-methoxyphenyl)-2-methoxyethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
35%	With boron trifluoride diethyl etherate; silver carbonate; at 20℃; for 48h;	To a solution of <strong>[111841-05-5]2-bromo-1-(5-chloro-2-methoxyphenyl)ethanone</strong> (500 mg, 1.897 mmol) in Methanol (25 mL) was added silver carbonate (785 mg, 2.85 mmol) and BF3.Et20 (0.481 ml_, 3.79 mmol). The resulting mixture was stirred at rt for 2 days. The mixture was filtrated and concentrated. The residue was dissloved in EtOAc and was washed with water, dried over Na2S04 and concentrated to give 1-(5-chloro-2-methoxyphenyl)-2-methoxyethanone (185 mg, 0.664 mmol, 35.0 % yield) as a yellow solid, m/z: [M + H]+ Calcd for CioHi2CI03 215.1 ; Found 215

Reference： [1]Patent: WO2019/63748,2019,A1 .Location in patent: Page/Page column 282-283

32
[ 111841-05-5 ]
(R)-3-chloro-4-((1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl)amino)benzonitrile [ No CAS ]

Reference： [1]Patent: WO2019/63748,2019,A1

33
[ 111841-05-5 ]
(R)-3-chloro-4-((1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl)amino)benzoic acid [ No CAS ]

Reference： [1]Patent: WO2019/63748,2019,A1

34
[ 111841-05-5 ]
trans-methyl 4-((3-chloro-4-(((R)-1 -(5-chloro-2-methoxyphenyl)-2-methoxyethyl)amino)benzamido)methyl)cyclohexanecarboxylate [ No CAS ]

Reference： [1]Patent: WO2019/63748,2019,A1

35
[ 111841-05-5 ]
trans-4-((3-chloro-4-(((R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl)amino)benzamido)methyl)cyclohexanecarboxylic acid [ No CAS ]

Reference： [1]Patent: WO2019/63748,2019,A1

36
[ 111841-05-5 ]
(S)-2-bromo-1-(5-chloro-2-methoxyphenyl)ethanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dimethylsulfide borane complex; (3a'S)-3',3'-diphenylhexahydrospiro[[1,3,2]dioxaborolane-2,1'-pyrrolo[1,2-c][1,3,2]oxazaborol]-7'-ium-6-uide; In tetrahydrofuran; at 25℃; for 16h;	A solution of 2M borane dimethylsulfide in tetrahydrofuran (65.5ml, 131 mmol) and (3a'S)- 3',3'-diphenylhexahydrospiro[[1 ,3,2]dioxaborolane-2, 1 '-pyrrolo[1 ,2-c][1 ,3,2]oxazaborol]-7'- ium-6-uide (4.29 g, 1 1 .95 mmol) was stirred at room temperature for 30 min under a nitrogen atmosphere. This mixture was then added to a solution of 2-bromo-1 -(5-chloro-2- methoxyphenyl)ethanone (35 g, 120 mmol) in 175ml of tetrhydrofuran over a 5 hour time period. The reaction mixture was then stirred at 25 C for 16h. The reaction mixture was quenched with water, partitioned between ethyl acetate 300 mL . The organic phase was washed with saturated brine 50 mL, water 50 mL , evaporated in vacuo to give the crude products as a yellow oil. The crude residue was purified by flash chromatography on silica gel (petroleum ether/EtOAc = 20/1 ) to give (S)-2-bromo-1 -(5-chloro-2-methoxyphenyl)ethanol (25 g, 85 mmol, 90 % purity, 70.9 % yield) as an orange solid, m/z: [M - OH]+ Calcd for C9Hn BrCI02 247.0; Found 247

Reference： [1]Patent: WO2019/63748,2019,A1 .Location in patent: Page/Page column 295

37
[ 111841-05-5 ]
(S)-2-(5-chloro-2-methoxyphenyl)oxirane [ No CAS ]

Reference： [1]Patent: WO2019/63748,2019,A1

38
[ 111841-05-5 ]
(R)-2-azido-2-(5-chloro-2-methoxyphenyl)ethanol [ No CAS ]

Reference： [1]Patent: WO2019/63748,2019,A1

39
[ 111841-05-5 ]
(R)-2-(1-azido-2-methoxyethyl)-4-chloro-1-methoxybenzene [ No CAS ]

Reference： [1]Patent: WO2019/63748,2019,A1

40
[ 111841-05-5 ]
(R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethanamine [ No CAS ]

Reference： [1]Patent: WO2019/63748,2019,A1

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Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
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H222	Extremely flammable aerosol
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H228	Flammable solid
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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
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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
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H311	Toxic in contact with skin
H312	Harmful in contact with skin
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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
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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. 111841-05-5 ] {[proInfo.proName]}

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[ 111841-05-5 ] Synthesis Path-Upstream 1~2

[ 111841-05-5 ] Synthesis Path-Downstream 1~40

Related Functional Groups of [ 111841-05-5 ]

Aryls

Bromides

Chlorides

Ethers

Ketones

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[ 111841-05-5 ]