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1,3-DIBROMOISOQUINOLINE

1,3-DIBROMOISOQUINOLINE structure

CAS No:
53987-60-3
Formula:
C9H5Br2N
Chemical Name:
1,3-DIBROMOISOQUINOLINE
Synonyms:
1,3-dibromoisoquinoline;isoquinoline, 1,3-dibromo-;dibromoisoquinoline;SCHEMBL901849;CTK5I6525;DTXSID60348839;ZINC331133;BCP26278;KS-00000HE4;ANW-74982
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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1,3-DIBROMOISOQUINOLINE Basic Attributes

Molecular Weight：

286.95

Exact Mass：

284.878845

DSSTox ID：

DTXSID60348839

HScode：

2933499090

Characteristics

PSA：

12.9

XLogP3：

4.2

Density：

1.9±0.1 g/cm3

Boiling Point：

370.9°C at 760 mmHg

Flash Point：

178.1±22.3 °C

Refractive Index：

1.699

1,3-DIBROMOISOQUINOLINE Use and Manufacturing

b) 1, 3-Dibromoisoquinoline; A mixture of isoquinoline-1 , 3(2H, 4/-/)-dione (preparation 20a, 0.65 g, 4.02 mmol), phosphorous tribromide (1.51 mL, 16.05 mmol) and phosphoric tribromide (1.04 g, 3.61 mmol) was stirred at 180 °C. After 2 hours, the mixture was cooled, poured onto ice- water and 2N aqueous potassium hydroxide was added until the pH was 8-9. The aqueous layer was extracted with toluene, and the organic layer was filtered through neutral alumina and the filtrate was evaporated to give the title compound (0.58 g, 56percent) as a white solid.LRMS (m/z): 286/288/290 (M+1)A mixture of isoquinoline-1, 3(2H, 4H)-dione (preparation 20a, 0.65 g, 4.02 mmol), phosphorous tribromide (1.51 mL, 16.05 mmol) and phosphoric tribromide (1.04 g, 3.61 mmol) was stirred at 180 title compound (0.58 g, 56percent) as a white solid.LRMS (m/z): 286/288/290 (M+1)Isoquinoline-1, 3-dione 33 (3.00 g, 18.6 mmol) was heated under reflux withPOBrPBr

Computed Properties

Molecular Weight:286.95
XLogP3:4.2
Hydrogen Bond Acceptor Count:1
Exact Mass:286.87682
Monoisotopic Mass:284.87887
Topological Polar Surface Area:12.9
Heavy Atom Count:12
Complexity:163
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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