Benzoic acid, 2-hydroxy-, 4-(nitrooxy)butyl ester

Base Information

• Chemical Name: Benzoic acid, 2-hydroxy-, 4-(nitrooxy)butyl ester
• CAS No.: 478163-51-8
• Molecular Formula: C11H13NO6
• Molecular Weight: 255.227
• DSSTox Substance ID: DTXSID50432559
• Mol file: 478163-51-8.mol

Synonyms:478163-51-8;Benzoic acid, 2-hydroxy-, 4-(nitrooxy)butyl ester;SCHEMBL14696878;DTXSID50432559

Chemical Property of Benzoic acid, 2-hydroxy-, 4-(nitrooxy)butyl ester

Chemical Property:

• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 255.07428713
• Heavy Atom Count: 18
• Complexity: 277

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(=O)OCCCCO[N+](=O)[O-])O

Technology Process of Benzoic acid, 2-hydroxy-, 4-(nitrooxy)butyl ester

There total 2 articles about Benzoic acid, 2-hydroxy-, 4-(nitrooxy)butyl ester 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: 72.0%

acetylsalicylic acid 4-(nitroxy)butyl ester → 4-(nitrooxy) butyl 2-hydroxybenzoate (478163-51-8)

Guidance literature:

With methanol; potassium carbonate; In tetrahydrofuran; at 20 ℃; for 0.25h;

DOI:10.1021/ml300002m

Reference yield:

aspirin (50-78-2,98201-60-6) → 4-(nitrooxy) butyl 2-hydroxybenzoate (478163-51-8)

Guidance literature:

Multi-step reaction with 2 steps

1: dmap; dicyclohexyl-carbodiimide / dichloromethane / 6 h / 20 °C

2: methanol; potassium carbonate / tetrahydrofuran / 0.25 h / 20 °C

With methanol; dmap; potassium carbonate; dicyclohexyl-carbodiimide; In tetrahydrofuran; dichloromethane;

DOI:10.1021/ml300002m

Reference yield: 68.0%

4-(nitrooxy) butyl 2-hydroxybenzoate (478163-51-8) + (R)-1,2-dithiolane-3-pentanoic acid (1200-22-2) → (R)-4-(nitrooxy)butyl 2-((5-(1,2-dithiolan-3-yl)pentanoyl)oxy)benzoate (1357392-70-1)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20 ℃; for 6h;

DOI:10.1021/ml300002m

upstream raw materials:

aspirin

Downstream raw materials:

(R)-4-(nitrooxy)butyl 2-((5-(1,2-dithiolan-3-yl)pentanoyl)oxy)benzoate

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