[ CAS No. 1187928-32-0 ] {[proInfo.proName]}

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Quality Control of [ 1187928-32-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1187928-32-0 ]

SDS Specification

Alternatived Products of [ 1187928-32-0 ]

Product Details of [ 1187928-32-0 ]

CAS No. :	1187928-32-0	MDL No. :	MFCD09027533
Formula :	C₈H₄BrNO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	258.09	Pubchem ID :	-
Synonyms :

Safety of [ 1187928-32-0 ]

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 [ 1187928-32-0 ]

* 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 [ 1187928-32-0 ]
Downstream synthetic route of [ 1187928-32-0 ]

[ 1187928-32-0 ] Synthesis Path-Upstream 1~1

1
[ 1187928-32-0 ]
[ 74-88-4 ]
[ 1187928-41-1 ]

Reference： [1] Organic Letters, 2012, vol. 14, # 15, p. 3986 - 3989

[ 1187928-32-0 ] Synthesis Path-Downstream 1~10

1
[ 1188024-51-2 ]
[ 1187928-32-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 6686 - 6690

2
[ 1187928-32-0 ]
[ 1301260-94-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 6686 - 6690

3
[ 53218-26-1 ]
[ 124-38-9 ]
[ 1187928-32-0 ]

Reference： [1]Organic Letters,2012,vol. 14,p. 3986 - 3989

4
[ 1187928-32-0 ]
[ 74-88-4 ]
[ 1187928-41-1 ]

Reference： [1]Organic Letters,2012,vol. 14,p. 3986 - 3989

5
[ 1187928-32-0 ]
N-(6-(1-aminocyclobutyl)pyridin-3-yl)-3-chlorobenzamide [ No CAS ]
6-bromo-N-(1-(5-(3-chlorobenzamido)pyridin-2-yl)cyclobutyl)benzo[d]thiazole-2-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; HATU; In N,N-dimethyl-formamide; at 20.0℃; for 2.0h;	To a stirred mixture of N-(6-(l-aminocyclobutyl)pyridin-3-yl)-3-chlorobenzamide (0762) (80 mg, 0.27 mmol) and <strong>[1187928-32-0]6-bromobenzo[d]thiazole-2-carboxylic acid</strong> (70 mg, 0.27 mmol) in DMF (1 mL) was added HATU (101 mg, 0.27 mmol) and TEA (135 mg, 1.33 mmol). After the addition was finished, the reaction mixture was stirred at RT for 2 h. After 2 h the reaction mixture was diluted with water (20 mL), and extracted with EtOAc (10 mLx2). The organic layer was concentrated under reduced pressure. The residue was purified by prep-TLC (0763) (Petroleum ether/ EtOAc = 2: 1) to give the title compound. MS ESI calc'd. [M + H]+ 541, found 541. XH NMR (400 MHz, CDC13) delta 8.74 (d, J=2.6 Hz, 1 H), 8.53 (s, 1 H), 8.24 (dd, J=8.8, 2.6 Hz, 1 H), 8.12 (d, J=1.8 Hz, 1 H), 7.94 - 8.00 (m, 2 H), 7.90 (d, J=1.8 Hz, 1 H), 7.78 (d, J=8.0 Hz, 1 H), 7.67 (dt, J=8.8, 2.2 Hz, 2 H), 7.54 - 7.59 (m, 1 H), 7.43 - 7.50 (m, 1 H), 2.86 - 2.99 (m, 2 H), 2.74 - 2.85 (m, 2 H), 2.25 (br dd, J=9.4, 6.8 Hz, 1 H), 2.05 (br s, 1 H).

Reference： [1]Patent: WO2019/74749,2019,A1 .Location in patent: Page/Page column 75-76

6
[ 1187928-41-1 ]
[ 1187928-32-0 ]

Yield	Reaction Conditions	Operation in experiment
	With lithium hydroxide monohydrate; water; In tetrahydrofuran; methanol; at 20.0℃; for 2.0h;	Methyl-6-bromobenzo[d]thiazole-2-carboxylate (100 mg, 0.367 mmol) was dissolved in THF (3mL), MeOH (3mL), and H2O (1.5 mL). The mixture was stirred at RT for 2 h. After 2 h the solvent was removed under reduced pressure. The residue was dissolved in H20 (5 mL) and the solvent was neutralized with dropwise addition of 3 M HC1. The resulting precipitate was filtered to give 6-bromobenzo[d]thiazole-2-carboxylic acid. MS ESI calc'd. [M + H]+ 258, found 258.
	With lithium hydroxide monohydrate; In tetrahydrofuran; at 15.0℃; for 15.0h;	To a solution of compound 1 (0.3 g, 1.10 mmol, 1 eq) in THF (10 mL) was added LiOH.H2O (138.79 mg, 3.31 mmol, 3 eq) stirred at 15C for 15 hrs. TLC (Petroleum ether: EtOAc = 1:1, Rf = 0) showed the starting material was consumed and new spot generated. The reaction mixture was concentrated to give compound 2 (410 mg, crude) as a white solid. The residue was used directly next step without purification.

Reference： [1]Patent: WO2019/74749,2019,A1 .Location in patent: Page/Page column 75-76
[2]Patent: WO2019/136442,2019,A1 .Location in patent: Paragraph 00633

7
[ 1187928-32-0 ]
C₂₃H₁₈N₄O₃S [ No CAS ]

Reference： [1]Patent: WO2019/136442,2019,A1

8
[ 1187928-32-0 ]
C₅₄H₇₄N₈O₁₉S [ No CAS ]

Reference： [1]Patent: WO2019/136442,2019,A1

9
[ 1187928-32-0 ]
C₁₃H₁₅N₃O₂ [ No CAS ]
C₂₁H₁₇BrN₄O₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
37.35%	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 15.0℃; for 16.0h;	To a solution of compound 2 (242.02 mg, 937.72 umol, 1 eq) and compound 1A (230 mg, 937.72 umol, 1 eq) in DMF (8 mL) was added HATU (534.82 mg, 1.41 mmol, 1.5 eq), DIEA (363.58 mg, 2.81 mmol, 490.00 uL, 3 eq) stirred at 15C for 16 hrs. LCMS showed the starting material was still remained and the desired MS was detected. The reaction mixture was added brine (60 mL) and extracted with EtOAc (60 mL * 2). The organic phase was dried over Na2SO4 and concentrated. The residue was purified by chromatography column (PE/ EA=1/3 to 1/1). Then solid was pulped with DCM (10 mL) to give compound 3 (170 mg, 350.26 umol, 37.35% yield) as a white solid, which was confirmed by H NMR. 1H NMR (400 MHz, DMSO- d6) d ppm 9.22 (s, 1 H) 8.53 (d, J = 1.96 Hz, 1 H) 8.09 (d, J = 8.80 Hz, 1 H) 7.77 (dd, J=8.80, 1.96 Hz, 1 H) 7.44 - 7.52 (m, 2 H) 7.33 - 7.43 (m, 3 H) 4.93 (br d, J = 13.20 Hz, 1 H) 4.36 (br d, J = 13.20 Hz, 1 H) 3.89 (br t, J = 11.74 Hz, 1 H) 3.43 - 3.57 (m, 1 H) 3.49 (br t, J = 10.51 Hz, 1 H) 1.84 - 2.18 (m, 4 H). LCMS: RT = 1.263 min, MS cal.: 484.02, [M+H] + = 485.1, [M+H] + = 487.1.

Reference： [1]Patent: WO2019/136442,2019,A1 .Location in patent: Paragraph 00634

10
[ 24451-15-8 ]
[ 1187928-32-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: phosphorous pentasulfide / tetrahydrofuran / 2 h / 70 °C 2: sodium hydroxide / dichloromethane / 20 °C 3: potassium hexacyanoferrate(III); hydrogenchloride / lithium hydroxide monohydrate / pH 1 - 2

Reference： [1]Li, Jiarong; Meng, Zihui; Wang, Hongyi; Wang, Yiyun; Xu, Haojie; Xu, Zhibin; Xue, Min; Zheng, Zhonghui [Chemical Biology and Drug Design, 2022]

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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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[ CAS No. 1187928-32-0 ] {[proInfo.proName]}

Quality Control of [ 1187928-32-0 ]

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Safety of [ 1187928-32-0 ]

Application In Synthesis of [ 1187928-32-0 ]

[ 1187928-32-0 ] Synthesis Path-Upstream 1~1

[ 1187928-32-0 ] Synthesis Path-Downstream 1~10

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