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1,4-DICHLOROISOQUINOLINE

1,4-DICHLOROISOQUINOLINE structure

CAS No:
15298-58-5
Formula:
C9H5Cl2N
Chemical Name:
1,4-DICHLOROISOQUINOLINE
Synonyms:
1,4-dichloroisoquinoline;MFCD05664199;Isoquinoline,1,4-dichloro-;isoquinoline, 1,4-dichloro-;SCHEMBL196720;CTK4C7652;KS-00000KCU;DTXSID30348826;ACT01932;ZINC2548208
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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1,4-DICHLOROISOQUINOLINE Basic Attributes

Molecular Weight：

198.05

Exact Mass：

196.979904

DSSTox ID：

DTXSID30348826

HScode：

2933499090

Characteristics

PSA：

12.9

XLogP3：

3.7

Density：

1.407

Melting Point：

92-94℃

Boiling Point：

310.9±22.0 °C(Predicted)

Flash Point：

170.8±7.9 °C

Refractive Index：

1.661

1,4-DICHLOROISOQUINOLINE Use and Manufacturing

A solution of 4-chloro-2H-isoquinolin-l-one (Product of Step 2, 3. 1 g, 17 mmol) in POC13 (20 mL) was refluxed for 4 h. After cooling and concentration, the residue was extracted with CHC13 (50 ml) and neutralized with IN NaOH. The organic layer was washed with brine, dried over MgS04 and concentrated in vacuo. The crude product was purified by flash column chromatograph (Biotage Flash 40M) eluted with 5percent EtOAc in hexane to give the product (2.3 g, 66percent). 1H NMR (400 MHz, CDC13) b ppm 7.77 (ddd, J=8. 31, 7.09, 1.22 Hz, 1 H), 7.88 (ddd, J=8. 3 1, 7.09, 1.22 Hz, 1 H), 8.23 (d, J=8. 31 Hz, 1 H), 8. 34 (s, 1 H), 8. 36 (d, J=8. 56 Hz, 1 H); MS 198 (M+H) +.

Computed Properties

Molecular Weight:198.05
XLogP3:3.7
Hydrogen Bond Acceptor Count:1
Exact Mass:196.9799046
Monoisotopic Mass:196.9799046
Topological Polar Surface Area:12.9
Heavy Atom Count:12
Complexity:163
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes