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105627-79-0

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105627-79-0 Usage

Chemical Properties

White Solid

Uses

Isoquinoline-5-sulfonyl Chloride, Hydrochloride (cas# 105627-79-0) is a compound useful in organic synthesis.

Check Digit Verification of cas no

The CAS Registry Mumber 105627-79-0 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,0,5,6,2 and 7 respectively; the second part has 2 digits, 7 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 105627-79:
(8*1)+(7*0)+(6*5)+(5*6)+(4*2)+(3*7)+(2*7)+(1*9)=120
120 % 10 = 0
So 105627-79-0 is a valid CAS Registry Number.
InChI:InChI=1/C9H6ClNO2S.ClH/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9;/h1-6H;1H

105627-79-0SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 20, 2017

Revision Date: Aug 20, 2017

1.Identification

1.1 GHS Product identifier

Product name Isoquinoline-5-sulfonyl chloride hydrochloride

1.2 Other means of identification

Product number -
Other names Isoquinoline-5-sulfonyl Chloride,Hydrochloride

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:105627-79-0 SDS

105627-79-0Relevant articles and documents

Rationally designed PKA inhibitors for positron emission tomography: Synthesis and cerebral biodistribution of N-(2-(4-bromocinnamylamino)ethyl)-N-[11C]methyl-isoquinoline-5-sulfonamide

Vasdev, Neil,LaRonde, Frank J.,Woodgett, James R.,Garcia, Armando,Rubie, Elizabeth A.,Meyer, Jeffrey H.,Houle, Sylvain,Wilson, Alan A.

, p. 5277 - 5284 (2008)

Protein kinase A (PKA) is an important signal transduction target for drug development because it influences critical cellular processes implicated in neuropsychiatric illnesses such as major depressive disorder. The goal of the present study was to develop the first imaging agent for measuring the levels of PKA with positron emission tomography (PET). By rational derivatization of 5-isoquinoline sulfonamides, it was found that the introduction of a methyl group to the sulphonamidic nitrogen on the known PKA inhibitors N-(2-aminoethyl)isoquinoline-5-sulfonamide (H-9, 1) and N-(2-(4-bromocinnamylamino)ethyl)isoquinoline-5-sulfonamide (H-89, 2), (yielding N-(2-aminoethyl)-N-methyl-isoquinoline-5-sulfonamide (4) and N-(2-(4-bromocinnamylamino)ethyl)-N-methyl-isoquinoline-5-sulfonamide (5), respectively) does not appreciably reduce in vitro potency toward PKA. We have facilitated the synthesis of 4 by reacting isoquinoline-5-sulfonyl chloride with N-methylethylenediamine (20% yield). Several techniques were used to thoroughly characterize 4 including multi (1H, 13C and 15N) NMR spectroscopy and X-ray crystallography. Compound 4 and 1-(4-bromophenyl)-1-propen-3-yl bromide were reacted to produce 5 in 16% yield. Compound 2 was reacted with [11C]CH3I to prepare N-(2-(4-bromocinnamylamino) ethyl)-N-[11C]methyl-isoquinoline-5-sulfonamide ([11C]5), with a decay-corrected radiochemical yield of 32%, based on [11C]CO2. [11C]5 was produced with >98% radiochemical purity and 1130 mCi/μmol specific activity after 40 min (end of synthesis). Conscious rats were administered [11C] 5 and sacrificed at 5, 15, 30 and 60 min after injection. Radioactivity from all excised brain regions was 11C]5 may limit its use for studying PKA in the central nervous system.

Small-molecule inhibitor of protein kinase A as well as preparation method and application thereof

-

Paragraph 0055-0058, (2020/07/02)

The invention discloses a small-molecule inhibitor of histone kinase A. The small-molecule inhibitor comprises an H89 isoquinoline precursor structure, the specific molecular formula is CxHyAzNmOnS, and in the molecular formula, x is 20 or 21, y is 20 or 22, A is F, z is 0 or 1, m is 3 or 4, and n is 2 or 4. The invention further provides small-molecule inhibitors HF89, HFC and HN89, and a PET tracer [ C] HF. The invention also provides a preparation method and an application of the related small-molecule inhibitor. A new feasible scheme is provided for early diagnosis, treatment, curative effect evaluation and the like of tumors.

Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug-Kinase Binding

Wienen-Schmidt, Barbara,Jonker, Hendrik R. A.,Wulsdorf, Tobias,Gerber, Hans-Dieter,Saxena, Krishna,Kudlinzki, Denis,Sreeramulu, Sridhar,Parigi, Giacomo,Luchinat, Claudio,Heine, Andreas,Schwalbe, Harald,Klebe, Gerhard

supporting information, p. 5922 - 5933 (2018/06/25)

Biophysical parameters can accelerate drug development; e.g., rigid ligands may reduce entropic penalty and improve binding affinity. We studied systematically the impact of ligand rigidification on thermodynamics using a series of fasudil derivatives inhibiting protein kinase A by crystallography, isothermal titration calorimetry, nuclear magnetic resonance, and molecular dynamics simulations. The ligands varied in their internal degrees of freedom but conserve the number of heteroatoms. Counterintuitively, the most flexible ligand displays the entropically most favored binding. As experiment shows, this cannot be explained by higher residual flexibility of ligand, protein, or formed complex nor by a deviating or increased release of water molecules upon complex formation. NMR and crystal structures show no differences in flexibility and water release, although strong ligand-induced adaptations are observed. Instead, the flexible ligand entraps more efficiently water molecules in solution prior to protein binding, and by release of these waters, the favored entropic binding is observed.

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