[ CAS No. 767-70-4 ]

Name: 7-Bromobenzo[d]thiazole
Brand: Ambeed
SKU: A482725
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Quality Control of [ 767-70-4 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 767-70-4 ]

CAS No. :	767-70-4	MDL No. :	MFCD11858589
Formula :	C₇H₄BrNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	214.08	Pubchem ID :	11521350
Synonyms :

Computed Properties of [ 767-70-4 ]

TPSA :Topological Polar Surface Area	41.1	H-Bond Acceptor Count :	2
XLogP3 :	3.1	H-Bond Donor Count :	0
SP3 :	0.00	Rotatable Bond Count :	0

Safety of [ 767-70-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 767-70-4 ]

Upstream synthesis route of [ 767-70-4 ]
Downstream synthetic route of [ 767-70-4 ]

[ 767-70-4 ] Synthesis Path-Upstream 1~3

1
[ 769-20-0 ]
[ 767-70-4 ]

Yield	Reaction Conditions	Operation in experiment
75%	Stage #1: at 20℃; for 0.33 h; Stage #2: at 50℃;	Example 30; 7-Bromo-benzothiazoleSodium nitrite (0.229 g, 3.3 mmol) was added to a solution of 7-bromo-benzothiazol-6-ylamine (0.380 g, 1.66 mmol, described in WO 97/31636) in sulfuric acid (10 mL) and the resulting mixture was stirred at room temperature for 20 min. Hypophosphorous acid (10 mL) was added and the mixture was heated at 50° C. overnight. The pH was adjusted to 9-10 by addition of sodium carbonate, and the crude product was removed by filtration and washed with water. Purification by prep-HPLC gave 0.265 g (75percent yield) of the title compound as a white solid: LC-MS (EI) m/z 213 (M⁺+1).
42%	Stage #1: at 20℃; for 1.00 h; Stage #2: at 0℃; for 1.00 h;	To 7-bromobenzo[djthiazol-6-amine (2-18, 1 g, 4.4 mmol) in H2S04 (5 ml) was added NaNO2 (605 mg, 8.8 mmol) at 0 °C and the resulting reaction mixture was stirred for 20 mm. H3P02 (5 ml) was then added at 0 °C, and the mixture was stirred for 1 h. Upon reaction completion, the mixture was washed with saturated NaHCO3, extracted with ethyl acetate (50 mL x 3), and the combined organic phases were concentrated under reduced pressure to provide intermediate 2-19 (yellow solid, 400 mg, 42percent yield). LCMS (m/z): 214 [M + HI .
30%	Stage #1: at 0 - 5℃; for 0.25 h; Stage #2: at 20℃;	To a solution of bromobenzo[d]thiazol-6-amine (30 mg, 0.13mmol) was added 50percent H₂SO₄ (38 mg, 0.39mmol), and then NaNO₂ (18 mg, 0.26mmol) was added to the mixture at 0-5 ⁰C. The reaction mixture was stirred about 15 min at 0-5 ⁰C, 50percent H₃PO₂ (17 mg, 0.26mmol) was added. The mixture was stirred at room temperature overnight, quenched with aq.NaHCO₃ solution, extracted with ethyl acetate. The combined organic layer was concentrated under vacuum to give a residue which was purified with chromatography (ethyl acetate/petroleum ether=0.06) to give 7-bromobenzo[d]thiazole (10 mg, 30percent).

Reference： [1] Patent: US2011/98292, 2011, A1. Location in patent: Page/Page column 1
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 18, p. 5919 - 5923
[3] Patent: WO2016/161145, 2016, A1. Location in patent: Paragraph 00694
[4] Patent: WO2010/91310, 2010, A1. Location in patent: Page/Page column 103

2
[ 533-30-2 ]
[ 767-70-4 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 18, p. 5919 - 5923
[2] Patent: WO2016/161145, 2016, A1

3
[ 1123-55-3 ]
[ 767-70-4 ]

Reference： [1] Journal of the Chemical Society, 1965, p. 2248 - 2250