1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane

Base Information

• Chemical Name: 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane
• CAS No.: 711019-86-2
• Molecular Formula: C₂₀H₂₀N₆S₄
• Molecular Weight: 472.683
• European Community (EC) Number: 636-103-8
• ChEMBL ID: CHEMBL1321988
• DSSTox Substance ID: DTXSID90582027
• Nikkaji Number: J2.299.016K
• Pharos Ligand ID: 8NR9AD6B1CJU
• Wikidata: Q27087779
• Mol file: 711019-86-2.mol

Synonyms:MRS 2578;MRS-2578;MRS2578;N,N''-1,4-butanediylbis(N'-(3-isothiocyanatophenyl))thiourea

Chemical Property of 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane

Chemical Property:

• Appearance/Colour: White solid
• Boiling Point: 652.7 °C at 760 mmHg
• PKA: 11.80±0.70(Predicted)
• Flash Point: 348.5 °C
• PSA: 201.20000
• Density: 1.31g/cm³
• LogP: 6.13620
• Storage Temp.: 2-8°C
• Solubility.: DMSO: ~17 mg/mL
• XLogP3: 6.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 472.06322936
• Heavy Atom Count: 30
• Complexity: 604

Purity/Quality:

98%,99%, ^*data from raw suppliers

MRS 2578 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 22-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N=C=S)NC(=S)NCCCCNC(=S)NC2=CC(=CC=C2)N=C=S
• Description: MRS2578 is an antagonist of the purinergic P2Y6 receptor (IC50s = 37 and 98 nM for human and rat receptors, respectively). It is without effect at other purinergic receptors. MRS2578 is used to study the cellular and physiological roles of P2Y6.
• Uses: MRS 2578 has been used an antagonist of purinoceptor P2Y6:to study the role of purinergic receptor in Up4A-induced relaxation in coronary small arteries from swine in P. aeruginosa infected mice to test its effect on the inflammatory responses to test its inhibition on neutrophil extracellular traps and monosodium urate (MSU) crystals formation in polymorphonuclear leukocytes MRS 2578 is a selective P2Y66?receptor antagonist.

Technology Process of 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane

There total 1 articles about 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane 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: 60.0%

1,3-diisothiocyanatobenzene (3125-77-7,119305-43-0) + 1,4-diaminobutane (110-60-1) → MRS-2578 (711019-86-2)

Guidance literature:

In acetonitrile; at 20 ℃; for 1h;

DOI:10.1016/j.bcp.2004.01.011

upstream raw materials:

1,3-diisothiocyanatobenzene

1,4-diaminobutane

Refernces