1-Piperazineethanol, 4-(1-imino-2-(2-(phenylthio)phenyl)ethyl)-, (Z)-2-butenedioate (salt), hydrate (1:2:1)

Base Information

• Chemical Name: 1-Piperazineethanol, 4-(1-imino-2-(2-(phenylthio)phenyl)ethyl)-, (Z)-2-butenedioate (salt), hydrate (1:2:1)
• CAS No.: 117596-45-9
• Molecular Formula: 2C₄H₄O₄*C₂₀H₂₅N₃OS
• Molecular Weight: 587.651
• Mol file: 117596-45-9.mol

Synonyms:1-Piperazineethanol, 4-(1-imino-2-(2-(phenylthio)phenyl)ethyl)-, (Z)-2-butenedioate (salt), hydrate (1:2:1);117596-45-9;C20H25N3OS.2C4H4O4.H2O;LS-112411;C20-H25-N3-O-S.2C4-H4-O4.H2-O

Chemical Property of 1-Piperazineethanol, 4-(1-imino-2-(2-(phenylthio)phenyl)ethyl)-, (Z)-2-butenedioate (salt), hydrate (1:2:1)

Chemical Property:

• Vapor Pressure: 3.93E-11mmHg at 25°C
• Boiling Point: 507.8°Cat760mmHg
• Flash Point: 260.9°C
• Density: g/cm³
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 587.19375081
• Heavy Atom Count: 41
• Complexity: 525

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CCO)C(=N)CC2=CC=CC=C2SC3=CC=CC=C3.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
• Isomeric SMILES: C1N(CCN(C1)C(=N)CC2=CC=CC=C2SC3=CC=CC=C3)CCO.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Technology Process of 1-Piperazineethanol, 4-(1-imino-2-(2-(phenylthio)phenyl)ethyl)-, (Z)-2-butenedioate (salt), hydrate (1:2:1)

There total 2 articles about 1-Piperazineethanol, 4-(1-imino-2-(2-(phenylthio)phenyl)ethyl)-, (Z)-2-butenedioate (salt), hydrate (1:2:1) 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: 53.0%

1-(2-hydroxyethyl)piperazine (103-76-4) + ethyl (2-(phenylthio)phenyl)acetimidate hydrochloride (117596-34-6) + maleic acid (110-16-7,26099-09-2) → N,N-(N-(2-hydroxyethyl)-3-azapentane-1,5-diyl)-(2-(phenylthio)phenyl)acetamidine dimaleate (117596-45-9)

Guidance literature:

In ethanol;

Reference yield:

2-phenylthiophenylacetonitrile (1527-16-8) → N,N-(N-(2-hydroxyethyl)-3-azapentane-1,5-diyl)-(2-(phenylthio)phenyl)acetamidine dimaleate (117596-45-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 69 percent / HCl / diethyl ether / 0 °C

2: 53 percent / ethanol

With hydrogenchloride; In diethyl ether; ethanol;

upstream raw materials:

1-(2-hydroxyethyl)piperazine

ethyl (2-(phenylthio)phenyl)acetimidate hydrochloride

maleic acid

2-phenylthiophenylacetonitrile