7-BROMO-5H-PYRIDO[4,3-B]INDOLE
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![7-BROMO-5H-PYRIDO[4,3-B]INDOLE structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/47bc8e436d4d451c935290d78fac5517.png "7-BROMO-5H-PYRIDO[4,3-B]INDOLE")
7-BROMO-5H-PYRIDO[4,3-B]INDOLE
structure -
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CAS No:
1015460-59-9
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Formula:
C11H7BrN2
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Chemical Name:
7-BROMO-5H-PYRIDO[4,3-B]INDOLE
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Synonyms:
7-bromo-5H-pyrido[4,3-b]indole;1015460-59-9;5H-Pyrido[4,3-b]indole, 7-bromo-;C11H7BrN2;SCHEMBL14134018;7-Bromo-5H-pyrido[4,3-bindole;3681AJ;ZINC98180606;ACN-025581;DS-7727
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CAS No:
7-BROMO-5H-PYRIDO[4,3-B]INDOLE Use and Manufacturing
To a solution of the mixture of regioisomers from Step A above (1.1 g, 4.4 mmol) in xylene (20 mL) was added manganese(IV)-oxide (3.80 g, 40 mmol). The mixture was stirred at 110 C (internal temperature) overnight. The solid material (Mn02) was filtered off through a paper filter, and the solvents were removed under reduced pressure. The residue was purified on HP-Sil cartridges, by employing a dichloromethane/methanol gradient (100/0 -> 90/10) to obtain a mixture of regioisomers (0.47 g, 43%) (0148) MS (ESI): m/z = 247.19/249.18 [M+H]+Compound P (500 mg, 2.02 mmol), compound Q (655 mg, 2.23 mmol), NaHC03 (510 mg, 6.06 mmol), and Pd(dppf)2Cl2 (70 mg) in MeCN and H20 (4:1, 10 mL) were stirred at 90 C for 30 min. The reaction mixture was cooled to r.t., diluted with H20 (50 mL), and extracted with DCM (3 x 100 mL). The organics were combined and concentrated in vacuo. The resulting solid was washed with cold DCM (3 mL) to afford compound R as a white powder, which was used without further purification (340 mg, 1.02 mmol, 51 %). MS (ESI) m/z 334 (M+H)+
Computed Properties
Molecular Weight:247.09
XLogP3:3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:245.97926
Monoisotopic Mass:245.97926
Topological Polar Surface Area:28.7
Heavy Atom Count:14
Complexity:221
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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