5-Iodoisoquinoline

Base Information

• Chemical Name: 5-Iodoisoquinoline
• CAS No.: 58142-99-7
• Molecular Formula: C9H6IN
• Molecular Weight: 255.058
• Hs Code.: 2933491090
• DSSTox Substance ID: DTXSID90464455
• Nikkaji Number: J2.098.417A
• Wikidata: Q82289774
• Mol file: 58142-99-7.mol

Synonyms:5-iodoisoquinoline;58142-99-7;DSRM-3716;MFCD11226893;Isoquinoline, 5-iodo-;Isoquinoline, 5-iodo- (9CI);SCHEMBL4368137;DTXSID90464455;ZB1085;AKOS009995647;DS-2643;HY-W021879;SY113381;CS-0041401;EN300-646072;O11453;A851514

Chemical Property of 5-Iodoisoquinoline

Chemical Property:

• PSA: 12.89000
• LogP: 2.83940
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 254.95450
• Heavy Atom Count: 11
• Complexity: 138

Purity/Quality:

NLT 98% ^*data from raw suppliers

5-Iodoisoquinoline 98.0% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC2=C(C=CN=C2)C(=C1)I

Technology Process of 5-Iodoisoquinoline

There total 8 articles about 5-Iodoisoquinoline 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: 88.0%

isoquinoline (119-65-3) → 5-iodoisoquinoline (58142-99-7)

Guidance literature:

With N-iodo-succinimide; trifluorormethanesulfonic acid; at -10 ℃; for 2h; Reagent/catalyst; Temperature; Inert atmosphere;

Reference yield: 80.0%

isoquinolin-5-ylamine (1125-60-6) → 5-iodoisoquinoline (58142-99-7)

Guidance literature:

isoquinolin-5-ylamine; With sodium nitrite; In water; at 0 ℃; for 0.25h;

With potassium iodide; In water; at 100 ℃; for 2h; Further stages.;

DOI:10.1021/jm010330+

Reference yield: 77.0%

5-bromoisoquinoline (34784-04-8) → 5-iodoisoquinoline (58142-99-7)

Guidance literature:

With n-butyllithium; iodine; In tetrahydrofuran; hexane; at -78 - 20 ℃;

DOI:10.1080/10426500008045239

upstream raw materials:

5-bromoisoquinoline

isoquinolin-5-ylamine

isoquinoline

m-iodobenzaldehyde

Downstream raw materials:

5-iodo-8-nitroisoquinoline

Refernces

• 1、 -. "PROCESS FOR PREPARING A COT INHIBITOR COMPOUND". Paragraph 0390. . Retrieved 2021/10/11.
• 2、 Ma, Xin,Jin, Chunfen,Wang, Duanda,Nash, John J.,Kentt?maa, Hilkka I.. "Relative Reactivities of Three Isomeric Aromatic Biradicals with a 1,4-Biradical Topology Are Controlled by Polar Effects". supporting information. p. 6355 - 6361. Retrieved 2019/04/17.