5-Isoquinolinesulfonic acid

Base Information

• Chemical Name: 5-Isoquinolinesulfonic acid
• CAS No.: 27655-40-9
• Molecular Formula: C9H7NO3S
• Molecular Weight: 209.225
• Hs Code.: 29334900
• European Community (EC) Number: 678-548-0
• NSC Number: 49176
• DSSTox Substance ID: DTXSID7074903
• Nikkaji Number: J285.772C
• Wikidata: Q72486496
• Mol file: 27655-40-9.mol

Synonyms:5-Isoquinolinesulfonic acid;Isoquinoline-5-sulfonic Acid;27655-40-9;5-Isoquinolinesulfonic acid monohydrate;isoquinoline-5-sulphonic acid;5-Sulfoisoquinoline;MFCD00134089;Isoquinoline-5-sulfonicAcid;SCHEMBL117745;DTXSID7074903;5-Isoquinolinesulfonic acid, 95%;BCP01340;NSC49176;NSC 49176;NSC-49176;AKOS005146489;CS-W015163;AC-25668;AM803622;TS-02984;FT-0620533;I0470;EN300-201001;W-202158;F2199-0142

Chemical Property of 5-Isoquinolinesulfonic acid

Chemical Property:

• Appearance/Colour: White Crystalline Solid
• Melting Point: 300 °C
• Refractive Index: 1.5364 (estimate)
• PKA: -0.98±0.40(Predicted)
• PSA: 75.64000
• Density: 1.499 g/cm³
• LogP: 2.56230
• Storage Temp.: -20?C Freezer
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 209.01466426
• Heavy Atom Count: 14
• Complexity: 296

Purity/Quality:

99% ^*data from raw suppliers

Isoquinoline-5-sulfonic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T; C
• Hazard Codes: T,C,Xi
• Statements: 49-23-34-24-36/38
• Safety Statements: 53-26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)O
• Uses: 5-Isoquinolinesulfonic acid was used in the synthesis of conjugates of oligoarginine peptides.

Technology Process of 5-Isoquinolinesulfonic acid

There total 5 articles about 5-Isoquinolinesulfonic acid 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: 85.0%

isoquinoline-5-sulfonyl chloride hydrochloride (105627-79-0) → isoquinoline-5-sulfonic acid (27655-40-9)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; for 2h; Reflux;

DOI:10.1016/j.bmc.2013.07.026

Reference yield: 72.4%

isoquinoline (119-65-3) → isoquinoline-5-sulfonic acid (27655-40-9)

Guidance literature:

With sulfuric acid; at 20 ℃; for 48h;

DOI:10.1016/j.bmc.2004.02.005

Reference yield:

isoquinoline (119-65-3) → isoquinoline-5-sulfonic acid (27655-40-9)

Guidance literature:

With sulfuric acid; at 110 - 115 ℃;

upstream raw materials:

isoquinoline

sulfuric acid

water

isoquinoline; hydrogen sulfate

Downstream raw materials:

isoquinoline-5-sulfonyl chloride hydrochloride

(5-isoquinolinylsulfonyl)piperazine

fasudil hydrochloride

5-{[(2R)-2-methylpiperazin-4-ium-1-yl]sulfonyl}isoquinolin-2-ium dichloride

Refernces

• 1、 -. "ISOQUINOLINESULFONYL DERIVATIVE AS RHO KINASE INHIBITOR". Paragraph 0064-0067. . Retrieved 2017/06/12.
• 2、 Makhija, Mahindra T.,Kasliwal, Rajesh T.,Kulkarni, Vithal M.,Neamati, Nouri. "De novo design and synthesis of HIV-1 integrase inhibitors". . p. 2317 - 2333. Retrieved 2007/10/03.