4-Bromoisoquinoline-5-sulfonyl chloride

Base Information

• Chemical Name: 4-Bromoisoquinoline-5-sulfonyl chloride
• CAS No.: 127625-94-9
• Molecular Formula: C₉H₅BrClNO₂S
• Molecular Weight: 306.567
• Hs Code.: 2933499090
• European Community (EC) Number: 862-010-9
• DSSTox Substance ID: DTXSID401281265
• Mol file: 127625-94-9.mol

Synonyms:4-BROMOISOQUINOLINE-5-SULFONYL CHLORIDE;127625-94-9;4-bromo-5-isoquinolinesulfonyl chloride;4-Bromo-5-isoquinolinesulphonyl chloride;SCHEMBL2006560;DETHFQYKUHNJRY-UHFFFAOYSA-N;DTXSID401281265;4-bromo-5-chlorosulfonylisoquinoline;MFCD11052628;AKOS026744025;4-Bromo-5-isoquino lylsulphonyl chloride;AS-42806;4-BROMOISOQUINOLINE-5-SULFONYLCHLORIDE;EN300-188755

Chemical Property of 4-Bromoisoquinoline-5-sulfonyl chloride

Chemical Property:

• Boiling Point: 408.7±30.0 °C(Predicted)
• PKA: 1.03±0.14(Predicted)
• PSA: 55.41000
• Density: 1.807±0.06 g/cm3(Predicted)
• LogP: 4.00560
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 304.89129
• Heavy Atom Count: 15
• Complexity: 330

Purity/Quality:

98.5% ^*data from raw suppliers

4-Bromoisoquinoline-5-sulphonylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=CN=CC(=C2C(=C1)S(=O)(=O)Cl)Br

Technology Process of 4-Bromoisoquinoline-5-sulfonyl chloride

There total 4 articles about 4-Bromoisoquinoline-5-sulfonyl chloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 20.0%

→ 4-bromo-5-isoquinolinesulphonyl chloride (127625-94-9)

Guidance literature:

With hydrogenchloride; sodium nitrite; In water; at -5 ℃; for 1h;

With sulfur dioxide; acetic acid; copper(l) chloride; In water; at 20 ℃;

Reference yield:

5-Amino-4-bromo-isoquinoline (16552-65-1) + sulfur dioxide (7446-09-5,12143-17-8,89125-89-3) → 4-bromo-5-isoquinolinesulphonyl chloride (127625-94-9) + 4-bromo-5-isoquinolinesulphonamide (127625-93-8)

Guidance literature:

With sodium nitrite; copper(I) chloride; In hydrogenchloride; water; acetic acid;

Reference yield:

4-bromo-5-nitro-isoquinoline (58142-46-4) → 5-Amino-4-bromo-isoquinoline (16552-65-1) + 4-bromo-5-isoquinolinesulphonyl chloride (127625-94-9)

Guidance literature:

With stannous chloride; In hydrogenchloride;

upstream raw materials:

5-Amino-4-bromo-isoquinoline

sulfur dioxide

4-bromo-5-nitro-isoquinoline

Downstream raw materials:

C₂₂H₂₀BrCl₂N₃O₃S

Refernces

• 1、 -. "Heterocyclic derivatives, their preparation and medicinal products containing them". . . Retrieved 2008/06/13.