Vacuolin-1

Base Information

• Chemical Name: Vacuolin-1
• CAS No.: 351986-85-1
• Molecular Formula: C26H24IN7O
• Molecular Weight: 577.42000
• European Community (EC) Number: 636-870-9
• ChEMBL ID: CHEMBL5194705
• Mol file: 351986-85-1.mol

Synonyms:vacuolin-1

Chemical Property of Vacuolin-1

Chemical Property:

• Boiling Point: 719.7±70.0 °C(Predicted)
• PKA: 10.74±0.10(Predicted)
• PSA: 78.77000
• Density: 1.53±0.1 g/cm3(Predicted)
• LogP: 5.36660
• Storage Temp.: 2-8°C
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 577.10871
• Heavy Atom Count: 35
• Complexity: 634

Purity/Quality:

98%Min ^*data from raw suppliers

Vacuolin-1 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

Useful:

• Canonical SMILES: C1COCCN1C2=NC(=NC(=N2)NN=CC3=CC(=CC=C3)I)N(C4=CC=CC=C4)C5=CC=CC=C5
• Isomeric SMILES: C1COCCN1C2=NC(=NC(=N2)N/N=C/C3=CC(=CC=C3)I)N(C4=CC=CC=C4)C5=CC=CC=C5
• Uses: Vacuolin-1 is a cell-permeable triazine that inhibits Ca2+-dependent fusion of lysosomes to the cell membrane inhibiting release of lysosomal content.

Technology Process of Vacuolin-1

There total 4 articles about Vacuolin-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:

m-iodobenzaldehyde (696-41-3) + C19H21N7O (306315-47-9) → 2-N,N-diphenylamino-6-(2-(3-iodobenzylidene)hydrazinyl)-4-morpholino-1,3,5-triazine (351986-85-1)

Guidance literature:

With acetic acid; In ethanol; at 20 ℃;

DOI:10.3390/molecules22060891

Reference yield:

6-chloro-2-N,N-diphenylamino-4-morpholino-1,3,5-triazine → 2-N,N-diphenylamino-6-(2-(3-iodobenzylidene)hydrazinyl)-4-morpholino-1,3,5-triazine (351986-85-1)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrazine hydrate / 1,4-dioxane

2: acetic acid / ethanol / 20 °C

With hydrazine hydrate; acetic acid; In 1,4-dioxane; ethanol;

DOI:10.3390/molecules22060891

Reference yield:

4,6-dichloro-N,N-diphenyl-(1,3,5)-triazin-2-amine (16033-74-2) → 2-N,N-diphenylamino-6-(2-(3-iodobenzylidene)hydrazinyl)-4-morpholino-1,3,5-triazine (351986-85-1)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium carbonate / dichloromethane / 0.5 h / 0 - 20 °C

2: hydrazine hydrate / 1,4-dioxane

3: acetic acid / ethanol / 20 °C

With hydrazine hydrate; potassium carbonate; acetic acid; In 1,4-dioxane; ethanol; dichloromethane;

DOI:10.3390/molecules22060891

upstream raw materials:

4,6-dichloro-N,N-diphenyl-(1,3,5)-triazin-2-amine

m-iodobenzaldehyde

C₁₉H₂₁N₇O

diphenylamine