5-[2-[Bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

Base Information

• Chemical Name: 5-[2-[Bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• CAS No.: 321859-09-0
• Molecular Formula: C₃₄H₂₈N₄O₅
• Molecular Weight: 572.62
• DSSTox Substance ID: DTXSID90437725
• Nikkaji Number: J1.331.551E
• Wikidata: Q82253279
• Mol file: 321859-09-0.mol

Synonyms:ZnAF-1

Chemical Property of 5-[2-[Bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.737
• Boiling Point: 844.065°C at 760 mmHg
• Flash Point: 464.274°C
• PSA: 128.79000
• Density: 1.443g/cm³
• LogP: 5.94590
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 572.20597001
• Heavy Atom Count: 43
• Complexity: 1080

Purity/Quality:

95% ^*data from raw suppliers

ZnAF-1 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=NC(=C1)CN(CCNC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)CC6=CC=CC=N6
• Uses: A membrane-impermeable ethylenediaminofluoresceinyl compound that acts as a high-affinity Zn2+-specific fluorescent probe. ZnAF-1 is a product suitable for the flourimetric detection of Zn2+

Technology Process of 5-[2-[Bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

There total 5 articles about 5-[2-[Bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid 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:

C50H47N5O11S (321859-01-2) → 5-N-[N',N'-bis(2-pyridinylmethyl)-2-aminoehtyl]amino-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one (321859-09-0)

Guidance literature:

C₅₀H₄₇N₅O₁₁S; With potassium carbonate; thiophenol; In N,N-dimethyl-formamide; at 20 ℃; for 3h;

With potassium hydroxide; In methanol; water; N,N-dimethyl-formamide; at 20 ℃; for 20h; Further stages.;

DOI:10.1021/ja002467f

Reference yield:

3-oxo-5-aminospiro-[2-benzofuran-1(3H),9'-[9H]xanthene]-3',6'-diyl bis(2,2-dimethylpropanoate) (321858-92-8) → 5-N-[N',N'-bis(2-pyridinylmethyl)-2-aminoehtyl]amino-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one (321859-09-0)

Guidance literature:

Multi-step reaction with 4 steps

1.1: 87 percent / pyridine / CH₂Cl₂ / 15 h

2.1: 70 percent / Cs₂CO₃ / dimethylformamide / 12 h / 60 °C

3.1: 73 percent / potassium iodide; potassium carbonate / acetonitrile / 11 h / Heating

4.1: potassium carbonate; thiophenol / dimethylformamide / 3 h / 20 °C

4.2: potassium hydrooxide / dimethylformamide; methanol; H₂O / 20 h / 20 °C

With pyridine; potassium carbonate; caesium carbonate; thiophenol; potassium iodide; In dichloromethane; N,N-dimethyl-formamide; acetonitrile;

DOI:10.1021/ja002467f

Reference yield:

C36H32N2O11S (321858-94-0) → 5-N-[N',N'-bis(2-pyridinylmethyl)-2-aminoehtyl]amino-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one (321859-09-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 70 percent / Cs₂CO₃ / dimethylformamide / 12 h / 60 °C

2.1: 73 percent / potassium iodide; potassium carbonate / acetonitrile / 11 h / Heating

3.1: potassium carbonate; thiophenol / dimethylformamide / 3 h / 20 °C

3.2: potassium hydrooxide / dimethylformamide; methanol; H₂O / 20 h / 20 °C

With potassium carbonate; caesium carbonate; thiophenol; potassium iodide; In N,N-dimethyl-formamide; acetonitrile;

DOI:10.1021/ja002467f

upstream raw materials:

C₅₀H₄₇N₅O₁₁S

3-oxo-5-aminospiro-[2-benzofuran-1(3H),9'-[9H]xanthene]-3',6'-diyl bis(2,2-dimethylpropanoate)

C₃₆H₃₂N₂O₁₁S

C₃₈H₃₅BrN₂O₁₁S

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