1,4-PB-ITU dihydrobromide

Base Information

• Chemical Name: 1,4-PB-ITU dihydrobromide
• CAS No.: 157254-60-9
• Molecular Formula: 2BrH*C₁₂H₁₈N₄S₂
• Molecular Weight: 444.258
• DSSTox Substance ID: DTXSID70474698
• ChEMBL ID: CHEMBL1451880
• Mol file: 157254-60-9.mol

Synonyms:PBIT cpd;S,S'-1,4-phenylene-bis(1,2-ethanediyl)bis-isothiourea

Chemical Property of 1,4-PB-ITU dihydrobromide

Chemical Property:

• Melting Point: 234-236 °C
• PSA: 150.34000
• LogP: 5.54120
• Storage Temp.: −20°C
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 443.94756
• Heavy Atom Count: 20
• Complexity: 247

Purity/Quality:

99% ^*data from raw suppliers

1,4-PBIT (dihydrobromide) ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCSC(=N)N)CCSC(=N)N.Br.Br
• Uses: 1,4-PBIT is a potent inhibitor of purified human iNOS and nNOS with Ki values of 7.4 and 16 nM, respectively, compared to a Ki of 360 nM for human eNOS. Its inhibition in whole cells is greatly diminished, presumably to poor membrane permeability.

Technology Process of 1,4-PB-ITU dihydrobromide

There total 3 articles about 1,4-PB-ITU dihydrobromide 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: 78.0%

1,4-bis-(2-bromoethyl)benzene (4542-72-7) + thiourea (17356-08-0) → 1,4-PBIT dihydrobromide (157254-60-9)

Guidance literature:

In ethanol; for 2h; Reflux;

Reference yield:

1,4-phenylenediacetic acid (7325-46-4) → 1,4-PBIT dihydrobromide (157254-60-9)

Guidance literature:

Multi-step reaction with 4 steps

1: sulfuric acid / Reflux

2: lithium aluminium tetrahydride / tetrahydrofuran

3: carbon tetrabromide; triphenylphosphine

4: ethanol / 2 h / Reflux

With lithium aluminium tetrahydride; carbon tetrabromide; sulfuric acid; triphenylphosphine; In tetrahydrofuran; ethanol;

Reference yield:

(4-methoxycarbonylmethylphenyl)acetic acid methyl ester (36076-25-2) → 1,4-PBIT dihydrobromide (157254-60-9)

Guidance literature:

Multi-step reaction with 3 steps

1: lithium aluminium tetrahydride / tetrahydrofuran

2: carbon tetrabromide; triphenylphosphine

3: ethanol / 2 h / Reflux

With lithium aluminium tetrahydride; carbon tetrabromide; triphenylphosphine; In tetrahydrofuran; ethanol;

upstream raw materials:

1,4-bis-(2-bromoethyl)benzene

thiourea

1,4-phenylenediacetic acid

(4-methoxycarbonylmethylphenyl)acetic acid methyl ester

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