N-(2-aminoethyl)isoquinoline-5-sulfonamide hydrochloride

Base Information

• Chemical Name: N-(2-aminoethyl)isoquinoline-5-sulfonamide hydrochloride
• CAS No.: 116970-50-4
• Molecular Formula: C11H14ClN3O2S
• Molecular Weight: 287.77
• DSSTox Substance ID: DTXSID70151614
• Mol file: 116970-50-4.mol

Synonyms:116970-50-4;N-(2-aminoethyl)isoquinoline-5-sulfonamide hydrochloride;H-9 hydrochloride;N-(2-Aminoethyl)-5-isoquinolinesulfonamide hydrochloride;N-(2-aminoethyl)isoquinoline-5-sulfonamide;hydrochloride;5-Isoquinolinesulfonamide, N-(2-aminoethyl)-, monohydrochloride;N-(2-Aminoethyl)-5-isoquinolinesulfonamide monohydrochloride;C11H13N3O2S.ClH;SCHEMBL2383301;DTXSID70151614;MFCD00083242;AKOS015950747;C11-H13-N3-O2-S.Cl-H;DS-3257;NCGC00180916-01;LS-85789;PD121305;CS-0060674;FT-0626849;n-(2-aminoethyl)isochinoline-5-sulfonamide HCl;W17304;EN300-1212516;A926424;J-003484;N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE HCL;n-(2-aminoethyl)isochinoline-5-sulfonamide hydrochloride

Chemical Property of N-(2-aminoethyl)isoquinoline-5-sulfonamide hydrochloride

Chemical Property:

• Appearance/Colour: White crystalline solid
• Vapor Pressure: 2.3E-09mmHg at 25°C
• Melting Point: 250-255 °C
• Boiling Point: 479.8 °C at 760 mmHg
• Flash Point: 243.9 °C
• PSA: 93.46000
• LogP: 2.64380
• Storage Temp.: Refrigerator
• Solubility.: Methanol (Slightly), Water (Slightly)
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 287.0495256
• Heavy Atom Count: 18
• Complexity: 339

Purity/Quality:

97% ^*data from raw suppliers

N-(2-Aminoethyl)-5-isoquinolinesulfonamideHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn,T
• Statements: 36/37/38-20/21/22-61
• Safety Statements: 26-36-45-53

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN.Cl

Technology Process of N-(2-aminoethyl)isoquinoline-5-sulfonamide hydrochloride

There total 3 articles about N-(2-aminoethyl)isoquinoline-5-sulfonamide hydrochloride 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: 71.0%

ethylenediamine (107-15-3,85404-18-8) + isoquinoline-5-sulfonyl chloride hydrochloride (105627-79-0) → N-(2-aminoethyl)-5-isoquinoline-sulphonamide hydrochloride (116970-50-4)

Guidance literature:

With sodium hydrogencarbonate; 1) H₂O, 2) CH₂Cl₂, RT, 1 h;

DOI:10.1021/jm00121a010

Reference yield:

5-isoquinolinesulfonyl chloride (84468-15-5) + ethylenediamine (107-15-3,85404-18-8) → N-(2-aminoethyl)-5-isoquinoline-sulphonamide hydrochloride (116970-50-4)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; at 0 - 5 ℃; for 4h;

Reference yield:

isoquinoline-5-sulfonic acid (27655-40-9) → N-(2-aminoethyl)-5-isoquinoline-sulphonamide hydrochloride (116970-50-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 91 percent / SOCl₂, DMF / 2 h / Heating

2: 71 percent / NaHCO₃ / 1) H₂O, 2) CH₂Cl₂, RT, 1 h

With thionyl chloride; sodium hydrogencarbonate; N,N-dimethyl-formamide;

DOI:10.1021/jm00121a010

upstream raw materials:

ethylenediamine

isoquinoline-5-sulfonyl chloride hydrochloride

isoquinoline-5-sulfonic acid

5-isoquinolinesulfonyl chloride

Downstream raw materials:

Isoquinoline-5-sulfonic acid [2-(2-chloro-benzylamino)-ethyl]-amide; hydrochloride

Isoquinoline-5-sulfonic acid [2-(4-chloro-benzylamino)-ethyl]-amide; hydrochloride

Isoquinoline-5-sulfonic acid [2-(3-chloro-benzylamino)-ethyl]-amide; hydrochloride

N-<2-<(p-nitrobenzyl)amino>ethyl>-5-isoquinolinesulfonamide dihydrochloride