Phenacetin-ethoxy-1-13C

Base Information

• Chemical Name: Phenacetin-ethoxy-1-13C
• CAS No.: 72156-72-0
• Molecular Formula: C10H13 N O2
• Molecular Weight: 180.22
• European Community (EC) Number: 693-099-0
• DSSTox Substance ID: DTXSID10483603
• Nikkaji Number: J367.679J
• Wikidata: Q82321043
• Mol file: 72156-72-0.mol

Synonyms:Phenacetin-ethoxy-1-13C;72156-72-0;Phenacetin-13C;N-(4-(113C)ethoxyphenyl)acetamide;DTXSID10483603;HY-B0476S1;MFCD00083951;CS-0541824;Phenacetin-ethoxy-1-13C, 99 atom % 13C

Chemical Property of Phenacetin-ethoxy-1-13C

Chemical Property:

• Melting Point: 134-136 °C(lit.)
• Refractive Index: 1.548
• PSA: 38.33000
• Density: 1.099g/cm³
• LogP: 2.11670
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 180.097983493
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

98%min ^*data from raw suppliers

Phenacetin(ethoxy-1-13C) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 45-46-20/21/22-22
• Safety Statements: 53-22-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=CC=C(C=C1)NC(=O)C
• Isomeric SMILES: C[13CH2]OC1=CC=C(C=C1)NC(=O)C

Technology Process of Phenacetin-ethoxy-1-13C

There total 3 articles about Phenacetin-ethoxy-1-13C 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: 98.6%

1-(13)C-ethyl iodide (75560-39-3) + 4-acetaminophenol (103-90-2,8055-08-1) → N-4-((1-13C)Ethoxy)phenylacetamide (72156-72-0)

Guidance literature:

With potassium carbonate; In acetone; for 60h;

DOI:10.1248/cpb.36.2679

Reference yield:

4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) → N-4-((1-13C)Ethoxy)phenylacetamide (72156-72-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 89.9 percent / potassium carbonate / acetone / 24 h

2: 85.3 percent / iron, cc.HCl / H₂O / 3 h / 80 °C

3: 74.2 percent / benzene / 1.5 h / 80 °C

With hydrogenchloride; iron; potassium carbonate; In water; acetone; benzene;

DOI:10.1248/cpb.36.2679

Reference yield:

4-((1-13C)Ethoxy)nitrobenzene (117005-53-5) → N-4-((1-13C)Ethoxy)phenylacetamide (72156-72-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 85.3 percent / iron, cc.HCl / H₂O / 3 h / 80 °C

2: 74.2 percent / benzene / 1.5 h / 80 °C

With hydrogenchloride; iron; In water; benzene;

DOI:10.1248/cpb.36.2679

upstream raw materials:

1-⁽¹³⁾C-ethyl iodide

4-acetaminophenol

4-nitro-phenol

4-((1-¹³C)Ethoxy)nitrobenzene