[ CAS No. 360575-29-7 ] {[proInfo.proName]}

Name: 360575-29-7|Methyl 4-bromobenzo[b]thiophene-2-carboxylate|97%
Brand: Ambeed
SKU: A198966
Price: 14.0 USD
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Quality Control of [ 360575-29-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 360575-29-7 ]

CAS No. :	360575-29-7	MDL No. :	MFCD07371547
Formula :	C₁₀H₇BrO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOQIBJZMRMVKSH-UHFFFAOYSA-N
M.W :	271.13	Pubchem ID :	22473901
Synonyms :

Calculated chemistry of [ 360575-29-7 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.8
TPSA :	54.54 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0145 mg/ml ; 0.0000535 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.00592 mg/ml ; 0.0000218 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0145 mg/ml ; 0.0000536 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Safety of [ 360575-29-7 ]

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 [ 360575-29-7 ]

* 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 [ 360575-29-7 ]
Downstream synthetic route of [ 360575-29-7 ]

[ 360575-29-7 ] Synthesis Path-Upstream 1~4

1
[ 360575-29-7 ]
[ 5194-37-6 ]

Yield	Reaction Conditions	Operation in experiment
270 mg	With lithium hydroxide monohydrate In methanol; water at 75℃; for 2 h;	A mixture of 300 mg of methyl 4-bromobenzo[b]thiophene-2-carboxylate, 100 mg of lithium hydroxide monohydrate,3 ml of water, and 9 ml of methanol was stirred for 2 hours at 75°C. The reaction mixture was concentratedunder reduced pressure, water was added to the residues, and the residue was washed three times with tert-butyl methylether. Concentrated hydrochloric acid was added to the aqueous layer, and then extraction was performed three timesby using tert-butyl methyl ether. The collected organic layer was washed with saturated saline, dried over magnesiumsulfate, and then concentrated under reduced pressure, thereby obtaining 270 mg of 4-bromobenzo[b]thiophene-2-carboxylic acid (hereinafter, described as a "compound 10 of the present invention"). Compound 10 of the presentinvention 1H-NMR (DMSO-D6) δ: 13.79 (br s, 1H), 8.11 (dd, 1H, J = 7.8, 0.8 Hz), 7.97 (s, 1H), 7.73 (dd, 1H, J = 7.8, 0.8 Hz), 7.46(t, 1H, J = 7.8 Hz).

Reference： [1] Patent: US2003/166628, 2003, A1,
[2] Patent: EP1724277, 2006, A1, . Location in patent: Page/Page column 28-29
[3] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 9, p. 1010 - 1014
[4] Patent: EP2926660, 2015, A1, . Location in patent: Paragraph 0257

2
[ 360575-29-7 ]
[ 1735-13-3 ]

Reference： [1] Patent: EP2926660, 2015, A1,

3
[ 360575-28-6 ]
[ 2365-48-2 ]
[ 360575-29-7 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 12, p. 2998 - 3001
[2] Patent: US2003/166628, 2003, A1,
[3] Patent: EP1724277, 2006, A1, . Location in patent: Page/Page column 28-29
[4] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 9, p. 1010 - 1014

4
[ 1073-06-9 ]
[ 360575-29-7 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 12, p. 2998 - 3001

[ 360575-29-7 ] Synthesis Path-Downstream 1~72

1
[ 360575-29-7 ]
[ 5194-37-6 ]

Yield	Reaction Conditions	Operation in experiment
97%	With potassium hydroxide; In water; for 3h;Reflux;	General procedure: The solution of compound 2a-2n (1.1 mmol) in water (10 mL)was stirred and then potassium hydroxide pellets (5.4 mmol) wereadded, which was refluxed for 3 h. The aqueous layer was thenacidified to pH 1 with 1M hydrochloric acid solution. The aqueouslayer was extracted with dichloromethane (3 x 15 mL). The combinedorganic layers were dried with sodium sulfate, filtered, andthe solvents were removed under reduced pressure to afford thetitle compound 3a-3n [31,34]. 4.1.2.1. 4-bromobenzo[b]thiophene-2-carboxylic acid (3a). Yield 97%, white solid; m. p. 140-143 C; 1H NMR (600 MHz, DMSO-d6)delta 13.78 (s, 1H), 8.10 (d, J = 8.2 Hz, 1H), 7.96 (s, 1H), 7.71 (d, J = 7.7 Hz,1H), 7.44 (dt, J = 13.1, 2.7 Hz, 1H).
	With hydrogenchloride; sodium hydroxide; In methanol; water;	A mixture of <strong>[360575-29-7]methyl 4-bromobenzo[b]thiophene-2-carboxylate</strong> (101 g), sodium hydroxide (63 g), methanol (1200 ml) and water (600 ml) was stirred at ambient temperature for 16 hours, the methanol was removed in vacuo, and the resulting suspension was cooled to 0 C. and acidified by dropwise addition of concentrated hydrochloric acid. The mixture was stirred for 20 minutes and the resulting solid was collected by filtration, washed with water (3*250 ml) and dried in vacuo at 110-120 C. to give 4-bromobenzo[b]thiophene-2-carboxylic acid (62 g) as a cream solid which was used without further purification.
		To a suspension of sodium hydride (55%, 1.11 g) in dimethyl sulfoxide (20 mL) was added methyl thioglycolate (1.53 mL) at room temperature, and the mixture was stirred for 15 minutes. A solution of 2-bromo-6-fluorobenzaldehyde (3.43 g) in dimethyl sulfoxide (4mL) was added to the reaction mixture, and the mixture was stirred at room temperature for 5 minutes. The reaction mixture was poured into water with ice and precipitated crystalline solid was collected by filtration, washed with water and dried under reduced pressure to give <strong>[360575-29-7]2-methoxycarbonyl-4-bromobenzo-[b]thiophene</strong> (1.52 g). This material was suspended in a mixed solvent of methanol (20 mL) and water (10 mL) and sodium hydroxide (0.91 g) was added to the suspension. The mixture was stirred for at 50C for 5 hours. The reaction mixture was cooled with ice bath, and the reaction mixture was acidified by adding 2mol/L hydrochloric acid. The precipitated crystalline solid was collected by filtration, washed with water and dried under reduced pressure to give 2-carboxybenzo[b]thiophene (1.27 g). To this material were added copper powder (0.42 g) and quinoline (10 mL), and the mixture was stirred at 190C for 1 hour. After the reaction mixture was cooled to room temperature, 2mol/L hydrochloric acid (40mL) and ethyl acetate (20 mL) were added to the reaction mixture, and the mixture was stirred for 15 minutes. Insoluble material in the mixture was removed by filtration, and the organic layer of the filtrate was separated. The aqueous layer of filtrate was extracted with ethyl acetate. The organic layers were combined, and the combined organic layer was washed with 2mol/L hydrochloric acid, water and brine and dried over anhydrous magnesium sulfate, and the solvent was removed under reduced pressure. The residue was purified by column chromatography on silica gel (eluent: n-hexane) to give the title compound (0.55 g). 1H-NMR (CDCl3) delta ppm: 7.15-7.25 (1H, m), 7.45-7.6 (3H, m), 7.82 (1H, d, J=8.2Hz)

270 mg

With lithium hydroxide monohydrate; In methanol; water; at 75℃; for 2h;

A mixture of 300 mg of [360575-29-7]methyl 4-bromobenzo[b]thiophene-2-carboxylate, 100 mg of lithium hydroxide monohydrate,3 ml of water, and 9 ml of methanol was stirred for 2 hours at 75C. The reaction mixture was concentratedunder reduced pressure, water was added to the residues, and the residue was washed three times with tert-butyl methylether. Concentrated hydrochloric acid was added to the aqueous layer, and then extraction was performed three timesby using tert-butyl methyl ether. The collected organic layer was washed with saturated saline, dried over magnesiumsulfate, and then concentrated under reduced pressure, thereby obtaining 270 mg of 4-bromobenzo[b]thiophene-2-carboxylic acid (hereinafter, described as a "compound 10 of the present invention"). Compound 10 of the presentinvention 1H-NMR (DMSO-D6) delta: 13.79 (br s, 1H), 8.11 (dd, 1H, J = 7.8, 0.8 Hz), 7.97 (s, 1H), 7.73 (dd, 1H, J = 7.8, 0.8 Hz), 7.46(t, 1H, J = 7.8 Hz).

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 174,p. 236 - 251
[2]Patent: US2003/166628,2003,A1
[3]Patent: EP1724277,2006,A1 .Location in patent: Page/Page column 28-29
[4]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 1010 - 1014
[5]Patent: EP2926660,2015,A1 .Location in patent: Paragraph 0257

2
[ 823-96-1 ]
[ 360575-29-7 ]
[ 146137-98-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

3
[ 1765-93-1 ]
[ 360575-29-7 ]
[ 861218-15-7 ]

Yield	Reaction Conditions	Operation in experiment
92%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; at 60℃; for 5h;	After dissolving methyl 4-bromobenzo [b] thiophene-2-carboxylate (1 eq) in dimethylene glycol ether (DME), tetrakis (triphenylphosphine) palladium (0) (Pd (PPh3) 4, 0.02 eq), 4-fluorophenylboronic acid (1.1 eq) and 2M sodium carbonate (2M Na2CO3, 5 eq) The mixture was stirred at 60 DEG C for 5 hours. The reaction solution was cooled to room temperature, filtered through Celite, and the reaction filtrate was washed with water and EtOAc and extracted. A small amount of water in the organic layer was removed with anhydrous MgSO 4, the solvent was removed by distillation under reduced pressure, and the product was separated into a column to obtain the target compound in 92% yield.

Reference： [1]Patent: KR101515985,2015,B1 .Location in patent: Paragraph 0170-0172
[2]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

4
[ 10365-98-7 ]
[ 360575-29-7 ]
[ 861218-22-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

5
[ 16419-60-6 ]
[ 360575-29-7 ]
[ 861218-19-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

6
[ 17933-03-8 ]
[ 360575-29-7 ]
[ 861218-20-4 ]

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7
[ 5720-05-8 ]
[ 360575-29-7 ]
[ 861218-21-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

8
[ 63503-60-6 ]
[ 360575-29-7 ]
[ 861218-17-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

9
[ 1679-18-1 ]
[ 360575-29-7 ]
[ 861218-18-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

10
[ 1993-03-9 ]
[ 360575-29-7 ]
[ 861218-13-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

11
[ 3900-89-8 ]
[ 360575-29-7 ]
[ 861218-16-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

12
[ 768-35-4 ]
[ 360575-29-7 ]
[ 861218-14-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

13
[ 7486-35-3 ]
[ 360575-29-7 ]
[ 154628-81-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

14
[ 1068-55-9 ]
[ 360575-29-7 ]
[ 154628-61-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

15
[ 544-92-3 ]
[ 360575-29-7 ]
[ 861218-72-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

16
[ 113-00-8 ]
[ 360575-29-7 ]
N-(4-bromo-benzo[b]thiophene-2-carbonyl)-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

17
[ 360575-28-6 ]
[ 2365-48-2 ]
[ 360575-29-7 ]

Yield	Reaction Conditions	Operation in experiment
89%	With potassium carbonate; In N,N-dimethyl-formamide; at 60℃; for 15h;	General procedure: To a stirred solution of compound 1a-1n (9.90 mmol) in DMF (20 mL) were added methyl thioglycolate (10.9 mmol) and potassium carbonate (39.6 mmol). The resulting mixture was stirred at 60 C for 15 h. The DMF was removed under reduced pressure,water (50 mL) was added and the mixture was extracted with ethylacetate (2 x 40 mL). The combined organic layers were dried withsodium sulfate, filtered, and the solvents were removed under reduced pressure to afford the title compound 2a-2n [31,34]. 4.1.1.1. Methyl 4-bromobenzo[b]thiophene-2-carboxylate (2a).Yield 89%, white solid; m. p. 77-78 C; 1H NMR (600 MHz,DMSO-d6) delta 8.12 (d, J = 8.2 Hz, 1H), 8.01 (d, J = 0.6 Hz, 1H), 7.73 (d,J = 7.7 Hz, 1H), 7.46 (t, J = 7.9 Hz, 1H), 3.91 (s, 3H).
	With triethylamine; In N-methyl-acetamide;	Methyl thioglycolate (42.35 g) was added under nitrogen at 80 C. to a solution of triethylamine (109 ml) in dimethylformamide (290 ml), the mixture was stirred at 100 C. for 15 minutes, then a solution of 2-bromo-6-fluorobenzaldehyde (81.35 g; prepared in a manner similar to that described above) in dimethyl-formamide (70 ml) was added. The mixture was stirred at 130 C. for 5 hours, then it was cooled to ambient temperature and poured into ice-water (3000 ml). The resulting solid was collected by filtration, washed with water (2*250 ml) and dried in air to give methyl 4-bromobenzo[b]thiophene-2-carboxylate (101 g) as a yellow solid which was used without further purification.
		To a suspension of sodium hydride (55%, 1.11 g) in dimethyl sulfoxide (20 mL) was added methyl thioglycolate (1.53 mL) at room temperature, and the mixture was stirred for 15 minutes. A solution of 2-bromo-6-fluorobenzaldehyde (3.43 g) in dimethyl sulfoxide (4mL) was added to the reaction mixture, and the mixture was stirred at room temperature for 5 minutes. The reaction mixture was poured into water with ice and precipitated crystalline solid was collected by filtration, washed with water and dried under reduced pressure to give 2-methoxycarbonyl-4-bromobenzo-[b]thiophene (1.52 g). This material was suspended in a mixed solvent of methanol (20 mL) and water (10 mL) and sodium hydroxide (0.91 g) was added to the suspension. The mixture was stirred for at 50C for 5 hours. The reaction mixture was cooled with ice bath, and the reaction mixture was acidified by adding 2mol/L hydrochloric acid. The precipitated crystalline solid was collected by filtration, washed with water and dried under reduced pressure to give 2-carboxybenzo[b]thiophene (1.27 g). To this material were added copper powder (0.42 g) and quinoline (10 mL), and the mixture was stirred at 190C for 1 hour. After the reaction mixture was cooled to room temperature, 2mol/L hydrochloric acid (40mL) and ethyl acetate (20 mL) were added to the reaction mixture, and the mixture was stirred for 15 minutes. Insoluble material in the mixture was removed by filtration, and the organic layer of the filtrate was separated. The aqueous layer of filtrate was extracted with ethyl acetate. The organic layers were combined, and the combined organic layer was washed with 2mol/L hydrochloric acid, water and brine and dried over anhydrous magnesium sulfate, and the solvent was removed under reduced pressure. The residue was purified by column chromatography on silica gel (eluent: n-hexane) to give the title compound (0.55 g). 1H-NMR (CDCl3) delta ppm: 7.15-7.25 (1H, m), 7.45-7.6 (3H, m), 7.82 (1H, d, J=8.2Hz)

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 174,p. 236 - 251
[2]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001
[3]Patent: US2003/166628,2003,A1
[4]Patent: EP1724277,2006,A1 .Location in patent: Page/Page column 28-29
[5]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 1010 - 1014

18
[ 1423-26-3 ]
[ 360575-29-7 ]
[ 861218-23-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

19
[ 121219-16-7 ]
[ 360575-29-7 ]
[ 861218-24-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

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[ 156545-07-2 ]
[ 360575-29-7 ]
[ 861218-25-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

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[ 144432-85-9 ]
[ 360575-29-7 ]
[ 861218-28-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

22
[ 67492-50-6 ]
[ 360575-29-7 ]
[ 861218-27-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

23
2,5-difurorboronic acid [ No CAS ]
[ 360575-29-7 ]
[ 861218-26-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

24
[ 98-80-6 ]
[ 360575-29-7 ]
[ 154629-81-9 ]

Yield	Reaction Conditions	Operation in experiment
477mg	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; lithium chloride; In 1,4-dioxane; water; at 100℃; for 4h;Inert atmosphere;	12151] A mixture of 750 ng of methyl 4-bromobenzo[b] thiophene-2-carboxylate, 438mg of phenyl boronic acid, 610 mg of lithium chloride, 528mg of sodium carbonate, 160mg of tetrakis(triphenylphosphine)palladium (0), 30 ml of 1,4- dioxane, and 15 ml of water was stirred for 4 hours at 1000 C. under nitrogen atmosphere. After being cooled to room temperature, the reaction mixture was concentrated under reduced pressure. Chloroform and water were added to the residues, and insoluble matter was separated by filtration. The aqueous layer was extracted twice by using chloroform, and the collected organic layer was washed with saturated saline, dried over magnesium sulfate, and then concentrated under reduced pressure. The residues were subjected to silica gel column chromatography, thereby obtaining 477mg of methyl 4-phenylbenzo[b]thiophene-2-carboxylate (hereinafier, described as a ?compound 34 of the present invention?).12152] Compound 34 of the Present Inventionj2153] ?H-NMR (CDC13) oe: 8.17-8.16 (m, 1H), 7.87-7.85 (m, 1H), 7.57-7.48 (m, 5H), 7.47-7.42 (m, 1H), 7.41-7.39 (m, 1H), 3.93 (s, 3H).
477 mg	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; lithium chloride; In 1,4-dioxane; water; at 100℃; for 4h;Inert atmosphere;	A mixture of 750 mg of <strong>[360575-29-7]methyl 4-bromobenzo[b]thiophene-2-carboxylate</strong>, 438 mg of phenyl boronic acid, 610mg of lithium chloride, 528 mg of sodium carbonate, 160 mg of tetrakis(triphenylphosphine)palladium (0), 30 ml of 1,4-dioxane, and 15 ml of water was stirred for 4 hours at 100C. After being cooled to room temperature, the reactionmixture was concentrated under reduced pressure. Chloroform and water were added to the residues, and insolublematter was separated by filtration. The aqueous layer was extracted twice by using chloroform, and the collected organiclayer was washed with saturated saline, dried over magnesium sulfate, and then concentrated under reduced pressure.The residues were subjected to silica gel column chromatography, thereby obtaining 477 mg of methyl 4-phenylbenzo[b]thiophene-2-carboxylate

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001
[2]Patent: US2015/282482,2015,A1 .Location in patent: Paragraph 2151; 2152; 2153
[3]Patent: EP2926660,2015,A1 .Location in patent: Paragraph 0306

25
[ 1073-06-9 ]
[ 360575-29-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

26
[ 360575-29-7 ]
N-(4-methyl-benzo[b]thiophene-2-carbonyl)-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

27
[ 360575-29-7 ]
N-(4-vinyl-benzo[b]thiophene-2-carbonyl)-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

28
[ 360575-29-7 ]
N-(4-ethyl-benzo[b]thiophene-2-carbonyl)-guanidine [ No CAS ]

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29
[ 360575-29-7 ]
N-(4-cyano-benzo[b]thiophene-2-carbonyl)-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

30
[ 360575-29-7 ]
N-(4-isopropyl-benzo[b]thiophene-2-carbonyl)-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

31
[ 360575-29-7 ]
N-(4-phenyl-benzo[b]thiophene-2-carbonyl)-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

32
[ 360575-29-7 ]
N-(4-m-tolyl-benzo[b]thiophene-2-carbonyl)-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

33
[ 360575-29-7 ]
N-(4-o-tolyl-benzo[b]thiophene-2-carbonyl)-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

34
[ 360575-29-7 ]
N-(4-p-tolyl-benzo[b]thiophene-2-carbonyl)-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

35
[ 360575-29-7 ]
N-[4-(3-fluoro-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

36
[ 360575-29-7 ]
N-[4-(4-fluoro-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

37
[ 360575-29-7 ]
N-[4-(4-chloro-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

38
[ 360575-29-7 ]
N-[4-(2-chloro-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

39
[ 360575-29-7 ]
N-[4-(3-chloro-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

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40
[ 360575-29-7 ]
N-[4-(2-fluoro-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

41
[ 360575-29-7 ]
N-[4-(3-methoxy-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

42
[ 360575-29-7 ]
N-[4-(2,3-difluoro-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

43
[ 360575-29-7 ]
N-[4-(2,5-difluoro-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

44
[ 360575-29-7 ]
N-[4-(3-chloro-4-fluoro-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

45
[ 360575-29-7 ]
N-[4-(3,5-dichloro-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

46
[ 360575-29-7 ]
N-[4-(3,5-difluoro-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

47
[ 360575-29-7 ]
N-[4-(3-trifluoromethyl-phenyl)-benzo[b]thiophene-2-carbonyl]-guanidine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

48
[ 360575-29-7 ]
[ 861218-71-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2998 - 3001

49
[ 360575-29-7 ]
C₁₅H₁₀BrNOS [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 1010 - 1014

50
[ 360575-29-7 ]
C₁₆H₁₂BrNOS [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 1010 - 1014

51
[ 360575-29-7 ]
C₁₅H₉BrClNOS [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 1010 - 1014

52
[ 360575-29-7 ]
C₁₅H₉BrClNOS [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 1010 - 1014

53
[ 360575-29-7 ]
C₁₆H₁₁BrO₂S [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 1010 - 1014

54
[ 360575-29-7 ]
4-bromo-N-phenylbenzo[b]thiophene-2-carboxamide 1,1-dioxide [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 1010 - 1014

55
[ 360575-29-7 ]
4-bromo-N-(p-tolyl)benzo[b]thiophene-2-carboxamide 1,1-dioxide [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 1010 - 1014

56
[ 360575-29-7 ]
4-bromo-N-(4-chlorophenyl)benzo[b]thiophene-2-carboxamide 1,1-dioxide [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 1010 - 1014

57
[ 360575-29-7 ]
4-bromo-N-(3-chlorophenyl)benzo[b]thiophene-2-carboxamide 1,1-dioxide [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 1010 - 1014

58
[ 360575-29-7 ]
p-tolyl 4-bromobenzo[b]thiophene-2-carboxylate 1,1-dioxide [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 1010 - 1014

59
[ 13061-96-6 ]
[ 360575-29-7 ]
[ 146137-98-6 ]

Yield	Reaction Conditions	Operation in experiment
340 mg	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; water; at 100℃; for 3h;Inert atmosphere;	12113] A mixture of 500 mg of methyl 4-bromobenzo[b] thiophene-2-carboxylate, 161 mg of methylboronic acid,g of potassium phosphate, 151 mg ofa [1,1?-bis(diphe- nylphosphino)ferrocene]palladium (II) dichloride dichloromethane adduct, 6 ml of 1,4-dioxane, and 0.1 ml of waterstirred for 3 hours at 100 C. under a nitrogen atmosphere. Afier being cooled to room temperature, the reaction mixture was concentrated under reduced pressure. Chloroform and water were added to the residues, and insoluble matter was separated by filtration. Tbe filtrate was extracted using chloroform, and the organic layer was washed with saturated saline, dried over magnesium sulfate, and then concentrated under reduced pressure. The residues were subjected to silica gel colunm chromatography, thereby obtaining 340 mg of methyl 4-methylbenzo[b]thiophene-2- carboxylate (hereinafier, described as a ?compound 22 ofpresent invention?).12114] Compound 22 of the Present InventionMe12115] ?H-NMR (CDC13) oe: 8.17-8.16 (m, 1H), 7.71-7.69(m, 1H), 7.37-7.35 (m, 1H), 7.20-7.18 (m, 1H), 3.95 (s, 3H),2.64 (s, 3H).
340 mg	With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; water; at 100℃; for 3h;Inert atmosphere;	A mixture of 500 mg of <strong>[360575-29-7]methyl 4-bromobenzo[b]thiophene-2-carboxylate</strong>, 161 mg of methylboronic acid, 1.17g of potassium phosphate, 151 mg of a [1,1?-bis(diphenylphosphino)ferrocene]palladium (II) dichloride dichloromethaneadduct, and 6 ml of 1,4-dioxane, and 0.1 ml of water was stirred for 3 hours at 100C under a nitrogen atmosphere. Afterbeing cooled to room temperature, the reaction mixture was concentrated under reduced pressure. Chloroform andwater were added to the residues, and insoluble matter was separated by filtration. The filtrate was extracted usingchloroform, and the organic layer was washed with saturated saline, dried over magnesium sulfate, and then concentratedunder reduced pressure. The residues were subjected to silica gel column chromatography, thereby obtaining 340 mgof methyl 4-methylbenzo[b]thiophene-2-carboxylate.

Reference： [1]Patent: US2015/282482,2015,A1 .Location in patent: Paragraph 2113; 2114; 2115
[2]Patent: EP2926660,2015,A1 .Location in patent: Paragraph 0276

60
[ 6165-68-0 ]
[ 360575-29-7 ]
[ 154629-93-3 ]

Yield	Reaction Conditions	Operation in experiment
350 mg	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; lithium chloride; In 1,4-dioxane; water; at 100℃; for 3h;Inert atmosphere;	12202] A mixture of 353 mg of methyl 4-bromobenzo[b] thiophene-2-carboxylate, 217 mg of 2-thiophene boronic acid, 287 mg of lithium chloride, 248 mg of sodium carbonate, 75 mg of tetrakis(triphenylphosphine)palladium (0), 10 ml of 1 ,4-dioxane, and 5 ml of water was stirred for 3 hours at 100 C. under a nitrogen atmosphere. After being cooled to room temperature, the reaction mixture was concentrated under reduced pressure. Chloroform and water were added to the residues, and insoluble matter was separated by filtration. The aqueous layer was extracted twice by using chloroform, and the collected organic layer was washed with saturated saline, dried over magnesium sulfate, and then concentrated under reduced pressure. The residues were subjected to silica gel colunm chromatography, thereby obtaining 350 mg of methyl 4-(2-thienyl)benzo[b]thiophene-2-carboxylate (hereinafier, described as a ?compound 52 of the present invention?).12203] Compound 52 of the Present Invention 12204] ?H-NMR (CDC13) oe: 8.42 (s, 1H), 7.84-7.82 (m,1H), 7.51-7.48 (m, 2H), 7.44-7.42 (m, 1H), 7.36-7.35 (m,1H), 7.20-7.18 (m, -1H), 3.95 (s, 3H).
350 mg	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; lithium chloride; In 1,4-dioxane; water; at 100℃; for 3h;Inert atmosphere;	A mixture of 353 mg of <strong>[360575-29-7]methyl 4-bromobenzo[b]thiophene-2-carboxylate</strong>, 217 mg of 2-thiophene boronic acid,287 mg of lithium chloride, 248 mg of sodium carbonate, 75 mg of tetrakis(triphenylphosphine)palladium (0), 10 ml of1,4-dioxane, and 5 ml of water was stirred for 3 hours at 100C under a nitrogen atmosphere. After being cooled to roomtemperature, the reaction mixture was concentrated under reduced pressure. Chloroform and water were added to theresidues, and insoluble matter was separated by filtration. The aqueous layer was extracted twice by using chloroform,and the collected organic layer was washed with saturated saline, dried over magnesium sulfate, and then concentratedunder reduced pressure. The residues were subjected to silica gel column chromatography, thereby obtaining 350 mgof methyl 4-(2-thienyl)benzo[b]thiophene-2-carboxylate.

Reference： [1]Patent: US2015/282482,2015,A1 .Location in patent: Paragraph 2202; 2203; 2204
[2]Patent: EP2926660,2015,A1 .Location in patent: Paragraph 0356

61
[ 360575-29-7 ]
[ 1735-13-3 ]

Reference： [1]Patent: EP2926660,2015,A1

62
[ 360575-29-7 ]
4-(thiophene-2-yl)benzo[b]thiophene-2-carboxylic acid [ No CAS ]

Reference： [1]Patent: EP2926660,2015,A1

63
[ 98-80-6 ]
[ 360575-29-7 ]
4-phenylbenzo[b]thiophene-2-carboxylic acid [ No CAS ]

Reference： [1]Patent: EP2926660,2015,A1

64
[ 360575-29-7 ]
isopropyl 4-(4-fluorophenyl)benzo[b]thiophene-2-carboxylate [ No CAS ]

Reference： [1]Patent: KR101515985,2015,B1

65
[ 360575-29-7 ]
4-(4-fluorophenyl)benzo[b]thiophene-2-carboxamide [ No CAS ]

Reference： [1]Patent: KR101515985,2015,B1

66
[ 360575-29-7 ]
4-(4-fluorophenyl)-N-methylbenzo[b]thiophene-2-carboxamide [ No CAS ]

Reference： [1]Patent: KR101515985,2015,B1

67
[ 360575-29-7 ]
4-(4-fluorophenyl)-N-methyl-N-(2-(methylamino)ethyl)benzo[b]thiophene-2-carboxamide hydrochloride [ No CAS ]

Reference： [1]Patent: KR101515985,2015,B1

68
[ 360575-29-7 ]
4-(4-fluorophenyl)benzo[b]thiophene-2-carboxylic acid [ No CAS ]

Reference： [1]Patent: KR101515985,2015,B1

69
[ 360575-29-7 ]
C₁₃H₁₃BrN₂O₃S [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 174,p. 236 - 251

70
[ 360575-29-7 ]
tert-butyl 4-(4-bromobenzo[b]thiophene-2-carbonyl)piperazine-1-carboxylate [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 174,p. 236 - 251

71
[ 360575-29-7 ]
tert-butyl 4-(4-bromo-1,1-dioxidobenzo[b]thiophene-2-carbonyl)piperazine-1-carboxylate [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 174,p. 236 - 251

72
[ 360575-29-7 ]
3-(4-(4-bromo-1,1-dioxidobenzo[b]thiophene-2-carbonyl)piperazine-1-carbonyl)-7-(diethylamino)-2H-chromen-2-one [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 174,p. 236 - 251

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Ghs Precautionary Statements

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P263	Avoid contact during pregnancy/while nursing.
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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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P285	In case of inadequate ventilation wear respiratory protection.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P306	IF ON CLOTHING:
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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.
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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.
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P401
P402	Store in a dry place.
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P413
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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.
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Disposal
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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
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 360575-29-7 ] {[proInfo.proName]}

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[ 360575-29-7 ] Synthesis Path-Upstream 1~4

[ 360575-29-7 ] Synthesis Path-Downstream 1~72

Related Functional Groups of [ 360575-29-7 ]

Bromides

Esters

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Benzothiophenes

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[ 360575-29-7 ]

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