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8-Chloroisoquinoline

8-Chloroisoquinoline structure

CAS No:
34784-07-1
Formula:
C9H6ClN
Chemical Name:
8-Chloroisoquinoline
Synonyms:
8-Chloroisoquinoline 95%;8-Chloroisoquinoline;8-Chloro-2-azanaphthalene;8-Chloroisoquinoline95%;Isoquinoline, 8-chloro-
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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8-Chloroisoquinoline Basic Attributes

Molecular Weight：

163.6

Exact Mass：

163.018875

EC Number：

DSSTox ID：

DTXSID70348825

HScode：

2933499090

Characteristics

PSA：

12.9

XLogP3：

2.7

Density：

1.3±0.1 g/cm3

Melting Point：

55.5-56.5 °C

Boiling Point：

289.5°C at 760 mmHg

Flash Point：

156.4±5.4 °C

Refractive Index：

1.652

Safety Information

Marks：

Hazard note：

Irritant

8-Chloroisoquinoline Use and Manufacturing

Methods of Manufacturing

A one-necked glass flask was charged with 12 (1.20 g, 4.95 mmol, 1.0equiv), 2-methyltetrahydrofuran (10 mL), and MeOH (10 mL), andthen N 2 gas was bubbled through the mixture. Under an inert atmo-sphere, 10percent Pd/C (530 mg, 0.5 mmol, 0.1 equiv) was added followed by careful addition of NaBH 4 (206 mg, 5.45 mmol, 1.1 equiv). The flaskwas closed by a gas bubbler filled with silicon oil. The mixture wasstirred for 70 min at 25 °C (longer reaction times resulted in an exten-sive formation of over-reduced products such as 1, 2, 3, 4-tetrahy-droisoquinoline and 8-chloro-1, 2, 3, 4-tetrahydroisoquinoline), andthen quenched with glacial AcOH (500 μL, 8.74 mmol, 1.75 equiv).The mixture was then stirred for another 10 min, followed by filtra-tion through Celite. The cake was washed with MeOH and CH 2 Cl 2 . Thefiltrate was evaporated and the residue was purified by flash chroma-tography (silica gel, hexane–EtOAc, 93:7), which afforded off-whitecrystals.Yield: 360 mg (44percent); mp 50–55 °C.IR (ATR): 1620, 1553, 1429, 1379, 1300, 1204, 1038, 970, 827, 748, 686, 634, 534 cm –1 .1 H NMR (400 MHz, CDCl 3 ): δ = 9.66 (s, 1 H), 8.60 (d, J = 5.7 Hz, 1 H), 7.73 (d, J = 7.9 Hz, 1 H), 7.69–7.56 (m, 3 H).13 C NMR (100 MHz, CDCl 3 ): δ = 149.4, 143.8, 137.1, 132.5, 130.3, 127.5, 125.6, 125.7, 120.1.1-naphthyldiphenylphosphine (1 mmol),

Uses

Substituted isoquinoline.

Computed Properties

Molecular Weight:163.60
XLogP3:2.7
Hydrogen Bond Acceptor Count:1
Exact Mass:163.0188769
Monoisotopic Mass:163.0188769
Topological Polar Surface Area:12.9
Heavy Atom Count:11
Complexity:138
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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