Necrostatin-5

Base Information

• Chemical Name: Necrostatin-5
• CAS No.: 337349-54-9
• Molecular Formula: C₁₉H₁₇N₃O₂S₂
• Molecular Weight: 383.495
• European Community (EC) Number: 630-898-5
• DSSTox Substance ID: DTXSID50365590
• Nikkaji Number: J2.603.845F
• Wikidata: Q72493926
• ChEMBL ID: CHEMBL396100
• Mol file: 337349-54-9.mol

Synonyms:Nec-5 cpd;Necrostatin-5

Chemical Property of Necrostatin-5

Chemical Property:

• Melting Point: 212-214℃
• PSA: 121.45000
• LogP: 3.95028
• Storage Temp.: 2-8°C
• Solubility.: DMSO: >10mg/mL
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 383.07621914
• Heavy Atom Count: 26
• Complexity: 624

Purity/Quality:

97% ^*data from raw suppliers

Necrostatin-5 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC#N)SC4=C3CCCC4

Technology Process of Necrostatin-5

There total 5 articles about Necrostatin-5 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: 92.0%

2-mercapto-3-p-methoxypheny-5,6-tetramethylenethieno[2,3-d]pyrimidin-4-one (65234-02-8) + cyanomethyl bromide (590-17-0) → Necrostatin-5 (337349-54-9)

Guidance literature:

With potassium hydroxide; In ethanol;

DOI:10.1016/j.bmcl.2006.11.056

Reference yield: 92.0%

→ Necrostatin-5 (337349-54-9)

Guidance literature:

Reference yield:

N1-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N2-p-methoxyphenylthiourea (65233-90-1) → Necrostatin-5 (337349-54-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 78 percent / HCl / ethanol / Heating

2: 92 percent / KOH / aq. ethanol

With hydrogenchloride; potassium hydroxide; In ethanol;

DOI:10.1016/j.bmcl.2006.11.056

upstream raw materials:

2-mercapto-3-p-methoxypheny-5,6-tetramethylenethieno[2,3-d]pyrimidin-4-one

cyanomethyl bromide

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

N¹-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N²-p-methoxyphenylthiourea

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