[ CAS No. 90407-16-2 ] {[proInfo.proName]}

Name: 90407-16-2|7-Chloro-1-benzothiophene-2-carboxylic acid|95%
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Quality Control of [ 90407-16-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 90407-16-2 ]

Product Details of [ 90407-16-2 ]

CAS No. :	90407-16-2	MDL No. :	MFCD07377072
Formula :	C₉H₅ClO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AAXOHLXWCUMMQS-UHFFFAOYSA-N
M.W :	212.65	Pubchem ID :	10198242
Synonyms :

Calculated chemistry of [ 90407-16-2 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.79
TPSA :	65.54 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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	2.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0365 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (Ali) :	-4.49
Solubility :	0.00693 mg/ml ; 0.0000326 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0974 mg/ml ; 0.000458 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Safety of [ 90407-16-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 90407-16-2 ]

* 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 [ 90407-16-2 ]
Downstream synthetic route of [ 90407-16-2 ]

[ 90407-16-2 ] Synthesis Path-Upstream 1~6

1
[ 68-11-1 ]
[ 6334-18-5 ]
[ 90407-16-2 ]

Yield	Reaction Conditions	Operation in experiment
82%	With potassium hydroxide In diethyl ether at 120℃; for 2 h;	First Step Synthesis of 7-Chloro-1-benzothiophene-2-carboxylic acid To an aqueous solution (10 mL) of potassium hydroxide (1.3 g, 22 mmol), 2-mercaptoacetic acid (0.70 mL, 10 mmol) and 2,3-dichlorobenzaldehyde (1.8 g, 10 mmol) were added, and the resulting mixture was stirred at 120° C. Two hours later, the reaction solution was cooled to room temperature, and after adding distilled water until precipitated solid was dissolved, diethyl ether was added thereto. The reaction solution was separated into an organic layer and water layer, and after adding 1.0 N hydrochloric acid to the water layer until the pH reached 5, the water layer was extracted with ethyl acetate. The organic layer was washed with brine, dried over anhydrous sodium sulfate and concentrated to obtain the title compound (1.7 g; 82percent) as a colorless liquid. ¹H-NMR (400 MHz, DMSO-d₆): 7.48-7.54 (1H, m), 7.62-7.70 (1H, m), 7.98-8.04 (1H, m), 8.16-8.22 (1H, m).MS (ESI) [M+H]⁺213

Reference： [1] Patent: US2014/128606, 2014, A1, . Location in patent: Paragraph 0078; 0079; 0080; 0081; 0082; 0083

2
[ 90407-15-1 ]
[ 90407-16-2 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390

3
[ 90407-18-4 ]
[ 90407-16-2 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390

4
[ 608-27-5 ]
[ 90407-16-2 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390

5
[ 6334-18-5 ]
[ 90407-16-2 ]

6
[ 90407-17-3 ]
[ 90407-16-2 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390

[ 90407-16-2 ] Synthesis Path-Downstream 1~21

1
[ 90407-16-2 ]
[ 90407-14-0 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 385 - 390

2
[ 90407-18-4 ]
[ 90407-16-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 385 - 390

3
[ 90407-15-1 ]
[ 90407-16-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 385 - 390

4
[ 90407-16-2 ]
4-{2-[1-methyl-4-(1-methyl-4-(4-amino-2-pyrrolecarboxamido)-2-pyrrolecarboxamido)-2-pyrrolecarboxamido]ethyl}morpholine dihydrochloride [ No CAS ]
4-{2-[1-methyl-4-(1-methyl-4-(1-methyl-4-(7-chlorobenzo[b]thiophene-2-carboxamido)-2-pyrrolecarboxamido)-2-pyrrolecarboxamido)-2-pyrrolecarboxamido]ethyl}morpholine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 3914 - 3929

5
7-chloro-benzo[b]thiophene-2-carboxylic acid methyl ester [ No CAS ]
[ 90407-16-2 ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 4793 - 4807

6
[ 90407-16-2 ]
7-chlorobenzo[b]thiophene-2-carboxylic acid chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With oxalyl dichloride; N,N-dimethyl-formamide; at 20℃; for 2h;	To a mixture of <strong>[90407-16-2]7-chlorobenzo[b]thiophene-2-carboxylic acid</strong> (70 mg, 0.33 mmol) in oxalyl chloride (2 mL) was added N,N-dimethylformamide (2 drops). The mixture was stirred at room temperature for 2 hours. On completion, the solution was concentrated in vacuo to give the acid chloride, which was used directly without further purification. This material (1.0 eq.) was added to a mixture of compound (i?)-A-104 (50 mg, 0.32 mmol) and triethylamine (66 mg, 0.65 mmol) in dichloromethane (2 mL) at room temperature. The mixture was stirred at this temperature for 2 hours. On completion, the reaction was filtered, and the resulting filtrate was concentrated and purified by prep-HPLC [Instrument: GX-E; Column: Agella Venusil ASB C18 150x21.2 mm, particle size: 5 mupiiota; Mobile phase: 19-49% acetonitrile in H20 (add 0.5% HCI, v/v)] to give: (i?)-7-chloro-N-(2,2-dimethylquinuclidin-3-yl)benzo[b]thiophene-2-carboxamide hydrochloride (compound (i?)-3) (53.9 mg, 43% yield) as white solid: cSFC analytical (A) tR=3.04 min., purity: 98.99%; LCMS (A): tR=1.642 min., (ES+) m/z (M+H)+ = 349.1 ; -NMR (CD3OD, 400 MHz): delta 8.22 (s, IH), 7.89 (d, J=8.0 Hz, IH), 7.52-7.44 (m, 2H), 4.26 (s, IH), 3.73-3.69 (m, 2H), 3.38-3.31 (m, 2H), 2.45-2.37 (m, IH), 2.28-2.27 (m, IH), 2.18-2.06 (m, 2H), 1.97-1.91 (m, IH), 1.75 (m, 3H), 1.49 (m, 3H);
	With thionyl chloride; In toluene; at 85℃; for 4h;	To <strong>[90407-16-2]7-chlorobenzo[b]thiophene-2-carboxylic acid</strong> (5.00 g, 23.5 mmol) in toluene (3.00 mL) thionylchloride (15.0 mL, 207 mmol) was added and the mixture stirred at 85 C for 4 h. The clear solution wascooled down to room temperature and toluene together with volatile remains of the reagent was removedin vacuo. To the residue were added 5 mL of toluene and the solvent was again removed in vacuo. ThenMeCN (100 mL) and imidazole (3.18 g, 46.7 mmol) were added to the crude <strong>[90407-16-2]7-chlorobenzo[b]thiophene-2-carboxylic acid</strong> chloride (5.40 g, 23.4 mmol). Formation of a stickyprecipitate was observed. Then, (R)-quinuclidin-3-amine dihydrochloride (4.75 g, 23.8 mmol), imidazole(3.25 g, 47.7 mmol) in MeCN (50 mL) were added. The reaction mixture was then stirred at roomtemperature for 24 h. Next, water (0.42 g, 23.3 mmol) was added dropwise. Stirring was continued for 1 h.The crystalline product was separated by filtration and washed with MeCN (10 mL). Drying of theobtained residue in vacuo provided crystalline encenicline hydrochloride monohydrate Form I.

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 4793 - 4807
[2]Patent: WO2016/100184,2016,A1 .Location in patent: Paragraph 00703-00704
[3]Heterocycles,2019,vol. 99,p. 1226 - 1238

7
[ 608-27-5 ]
[ 90407-16-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 385 - 390
[2]Journal of the Chemical Society. Perkin transactions I,1984,p. 385 - 390

8
[ 90407-17-3 ]
[ 90407-16-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 385 - 390

9
[ 6334-18-5 ]
[ 90407-16-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 385 - 390
[2]Journal of the Chemical Society. Perkin transactions I,1984,p. 385 - 390

10
[ 68-11-1 ]
[ 6334-18-5 ]
[ 90407-16-2 ]

Yield	Reaction Conditions	Operation in experiment
82%	With potassium hydroxide; In diethyl ether; at 120℃; for 2h;	First Step Synthesis of 7-Chloro-1-benzothiophene-2-carboxylic acid To an aqueous solution (10 mL) of potassium hydroxide (1.3 g, 22 mmol), 2-mercaptoacetic acid (0.70 mL, 10 mmol) and 2,3-dichlorobenzaldehyde (1.8 g, 10 mmol) were added, and the resulting mixture was stirred at 120 C. Two hours later, the reaction solution was cooled to room temperature, and after adding distilled water until precipitated solid was dissolved, diethyl ether was added thereto. The reaction solution was separated into an organic layer and water layer, and after adding 1.0 N hydrochloric acid to the water layer until the pH reached 5, the water layer was extracted with ethyl acetate. The organic layer was washed with brine, dried over anhydrous sodium sulfate and concentrated to obtain the title compound (1.7 g; 82%) as a colorless liquid. 1H-NMR (400 MHz, DMSO-d6): 7.48-7.54 (1H, m), 7.62-7.70 (1H, m), 7.98-8.04 (1H, m), 8.16-8.22 (1H, m).MS (ESI) [M+H]+213

Reference： [1]Patent: US2014/128606,2014,A1 .Location in patent: Paragraph 0078; 0079; 0080; 0081; 0082; 0083

11
[ 90407-16-2 ]
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-7-chlorobenzo[b]thiophene-2-carboxamide hydrochloride [ No CAS ]

Reference： [1]Heterocycles,2019,vol. 99,p. 1226 - 1238
[2]Heterocycles,2019,vol. 99,p. 1226 - 1238

12
[ 90407-16-2 ]
(R)-7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide hydrochloride [ No CAS ]

Reference： [1]Patent: US2014/128606,2014,A1

13
[ 137661-31-5 ]
[ 90407-16-2 ]
EVP-6124 [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53%	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In chloroform; at 20℃; for 16h;	Second Step Synthesis of (R)-7-Chloro-N-(quinuclidine-3-yl)benzo[b]thiophene-2-carboxamide To a solution (10 mL) of <strong>[90407-16-2]7-chloro-1-benzothiophene-2-carboxylic acid</strong> (210 mg, 1.0 mmol) in chloroform, o-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate (570 mg, 1.5 mmol) and diisopropylethylamine (0.70 mL, 4.0 mmol) were added. Thereafter, (R)-quinuclidine-3-amine hydrochloride (200 mg, 1.0 mmol) was added thereto, and the resulting mixture was stirred at room temperature. Sixteen hours later, distilled water and 1.0 N aqueous sodium hydroxide solution were added thereto, and the resultant was extracted with chloroform. The organic layer was washed with brine, then dried over anhydrous sodium sulfate and concentrated. The obtained crude product was purified by silica gel column chromatography (amine silica gel DM1020, Fuji Silysia Chemical Ltd., chloroform alone to chloroform/methanol=90/10) to obtain the title compound (170 mg; 53%) as a white solid. 1H-NMR (400 MHz, DMSO-d6) delta: 1.22-1.38 (1H, m), 1.53-1.62 (2H, m), 1.75-1.82 (2H, m), 2.63-2.73 (4H, m), 2.84-2.94 (1H, m), 3.07-3.18 (1H, m), 3.90-4.00 (1H, m), 7.49 (1H, dd, J=7.6, 8.0 Hz), 7.59 (1H, d, J=7.6 Hz), 7.96 (1H, d, J=8.0 Hz), 8.31 (1H, s), 8.62-8.66 (1H, m).MS (ESI) [M+H]+321

Reference： [1]Patent: US2014/128606,2014,A1 .Location in patent: Paragraph 0084; 0085; 0086; 0087; 0088; 0089

14
(3S,3aS)-3-aminomethyl-7-(3-oxomorpholin-4-yl)-3a,4-dihydrobenzo[b]oxazolo[3,4-d][1,4]oxazin-1(3H)-one [ No CAS ]
[ 90407-16-2 ]
7-chloro-N-(((3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-1,3,3a,4-tetrahydrobenzo[b]oxazolo[3,4-d][1,4]oxazin-3-yl)methyl)benzo[b]thiophene-2-carboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7770 - 7791

15
tert-butyl hexahydro-3,6-methanopyrrolo[2,3-c]pyridine-1(2H)-carboxylate [ No CAS ]
[ 90407-16-2 ]
(7-chlorobenzo[b]thiophen-2-yl)(hexahydro-3,6-methanopyrrolo[2,3-c]pyridin-1(2H)-yl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
37%		A solution of tert-butyl hexahydro-3,6-methanopyrrolo[2,3-c]pyridine-l(2H)- carboxylate (0.06 g, 0.25 mmol) in chloroform (1 mL) was treated with TFA (1 mL) and allowed to age for 15min. and then evaporated. The residue was redissolved in DMF (1 mL), <strong>[90407-16-2]7-chlorobenzo[b]thiophene-2-carboxylic acid</strong> (59 mg, 0.28 mmol), HATU (120 mg, 0.32 mmol) and DIPEA (0.2 mL, 1.15 mmol) were added. The mixture was allowed to stir at ambient temperature for 2h and the residue was partitioned between chloroform and saturated aqueous sodium carbonate. The phases were separated and the aqueous fraction extracted twice more with chloroform. The combined organic phases were dried over sodium sulfate, filtered and the solvent was removed by evaporation on the rotovap. The resultant residue was purified by silica gel chromatography, eluting with a gradient from 5% to 40% (9: 1 MeOH/NH40H) in chloroform, affording (7-chlorobenzo[b]thiophen-2-yl)(hexahydro-3,6- methanopyrrolo[2,3-c]pyridin-l(2H)-yl)methanone (33 mg, 37%> yield). LCMS method A: retention time: 3.12 min, M+H = 333.1. 1H NMR (400MHz, CHLOROFORM-d) delta = 7.88 - 7.62 (m, 2H), 7.49 - 7.42 (m, 1H), 7.41 - 7.33 (m, 1H), 4.46 - 4.22 (m, 1H), 3.95 - 3.67 (m, 1H), 3.64 - 3.44 (m, 1H), 3.38 - 3.13 (m, 2H), 3.09 - 2.61 (m, 4H), 2.46 - 2.10 (m, 2H), 1.90 - 1.69 (m, 2H).

Reference： [1]Patent: WO2015/191403,2015,A1 .Location in patent: Page/Page column 45

16
[ 90407-16-2 ]
(R)-7-chloro-N-(2,2-dimethylquinuclidin-3-yl)benzo[b]thiophene-2-carboxamide hydrochloride [ No CAS ]

Reference： [1]Patent: WO2016/100184,2016,A1

17
[ 90407-16-2 ]
(S)-7-chloro-N-(2,2-dimethylquinuclidin-3-yl)benzo[b]thiophene-2-carboxamide hydrochloride [ No CAS ]

Reference： [1]Patent: WO2016/100184,2016,A1

18
[ 90407-16-2 ]
[ 6530-09-2 ]
(R)-7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To <strong>[90407-16-2]7-chlorobenzo[b]thiophene-2-carboxylic acid</strong> (5.00 g, 23.5 mmol) in toluene (3 mL) thionyl chloride (15 mL, 207 mmol) was added and the mixture stirred at 85 C for 4 hours. The clear solution was cooled down to room temperature and toluene together with volatile remains of the reagent was removed in vacuo. To the residue were added 5 ml of toluene and the solvent was again removed in vacuo. Then acetonitrile (100 mL) and imidazole (3.18 g, 46.7 mmol) were added to the crude <strong>[90407-16-2]7-chlorobenzo[b]thiophene-2-carboxylic acid</strong> chloride (5.40 g, 23.4 mmol). Formation of a sticky precipitate was observed. Then, (R)-quinuclidin-3-amine dihydrochloride (4.75 g, 23.8 mmol), imidazole (3.25 g, 47.7 mmol) in acetonitrile (50 mL) were added. The reaction mixture was then stirred at room temperature for 24 hours. Next, water (0.42 g, 23.3 mmol) was dropwisely added. Stirring was continued for 1 hour. The crystalline product was separated by filtration and washed with acetonitrile (10 mL). Drying of the residue obtained in vacuo did provide crystalline encenicline hydrochloride monohydrate Form I

Reference： [1]Patent: WO2017/60287,2017,A1 .Location in patent: Page/Page column 27; 28

19
[ 90407-16-2 ]
[ 6530-09-2 ]
EVP-6124 [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%		Using argon protective gas and a 250 ml multi-neck flask 6.5 g (0.032 mol) (R)-(+)-3- aminoquinuclidine dihydrochloride is suspended in 70 ml N,N-dimethyformamide, whilst performing water cooling 7.0 g (0.069 mol, 9.6 ml) triethylamine is added to the suspension and then the reaction mixture is stirred at room temperature for 30 minutes, then a further 3.5 g (0.035 mol, 4.8 ml) triethylamine and 0.40 g (3.3 mmol) N,N30 dimethylaminopyridine are added. The reaction mixture is cooled to between 0 and +5C, then slowly, in portions 7.5 g (0.032 mol) 7-chloro-1-benziothiophene-2-caboxylic acid chloride is added, after this addition the reaction mixture is stirred intensively at room temperature for 4 hours.The N,N-dimethyformamide is evaporated in a vacuum, 5% potassium carbonate isadded to the remaining oily product and then extraction is performed with ethyl acetate. The ethyl acetate part is dried on magnesium sulphate, and evaporated. The remaining oily product is dissolved in methyl tert-butyl ether and the precipitated crystalline product is filtered and dried.In this way 8.9 g (86%) of the title product is obtained.Melting point: 175 C (DSC, onset)Analysis calculated for the molecular formula C16H17CIN2OS (320.84):Calculated C: 59.90% H: 5.34% Cl: 11 .05% N: 8.73% S: 9.99%Measured C:59.93% H:5.31% Cl: 11.03% N:8.75% S:9.90%IR (cm1 KBr): 3290, 1614, 1537, 1454,1198,782HNMR (DMSO, 400 MHz): 8.67 (d, J=6,8 Hz, 1H), 8.33 (s,1H), 7.97 (m, 1H), 7.60 (m,1H), 7.50 (m, 1H), 3.96 (m, 1H), 3.13 (m, 1H), 2.89 (m, 1H), 2.68 (m, 4H), 1.88 (m, 1H),1 .82 (m, 1 H), 1 .58 (m, 2H), 1 .33 (m, 1 H)CNMR (DMSO, 100 MHz): 161.32, 141.35, 140.87, 139.11, 126.86, 126.75, 125.88,1 25.84, 124.45, 53.62, 47.74, 47.07, 46.57, 26.11, 25.84, 20.12

Reference： [1]Patent: WO2018/11611,2018,A1 .Location in patent: Page/Page column 28; 29

20
[ 90407-16-2 ]
EVP-6124 [ No CAS ]

Reference： [1]Heterocycles,2019,vol. 99,p. 1226 - 1238

21
[ 90407-16-2 ]
(R)-7-chloro-N-1-chloromethyl-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide chloride [ No CAS ]

Reference： [1]Heterocycles,2019,vol. 99,p. 1226 - 1238

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P271	Use only outdoors or in a well-ventilated area.
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.
P282	Wear cold insulating gloves/face shield/eye protection.
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.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
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
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 90407-16-2 ] {[proInfo.proName]}

Quality Control of [ 90407-16-2 ]

Related Doc. of [ 90407-16-2 ]

Product Details of [ 90407-16-2 ]

Calculated chemistry of [ 90407-16-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 90407-16-2 ]

Application In Synthesis of [ 90407-16-2 ]

[ 90407-16-2 ] Synthesis Path-Upstream 1~6

[ 90407-16-2 ] Synthesis Path-Downstream 1~21

Related Functional Groups of [ 90407-16-2 ]

Chlorides

Carboxylic Acids

Related Parent Nucleus of [ 90407-16-2 ]

Benzothiophenes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 90407-16-2 ]

Related Parent Nucleus of
[ 90407-16-2 ]