2-(6-Amino-8-bromo-9H-purin-9-yl)ethylacetate

Base Information

• Chemical Name: 2-(6-Amino-8-bromo-9H-purin-9-yl)ethylacetate
• CAS No.: 874903-79-4
• Molecular Formula: C₉H₁₀BrN₅O₂
• Molecular Weight: 300.115
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60470967
• Wikidata: Q82299333
• Mol file: 874903-79-4.mol

Synonyms:874903-79-4;2-(6-Amino-8-bromo-9H-purin-9-yl)ethylacetate;2-(6-Amino-8-bromo-9H-purin-9-yl)ethyl acetate;2-(6-amino-8-bromopurin-9-yl)ethyl acetate;ACETIC ACID 2-(6-AMINO-8-BROMO-PURIN-9-YL)-ETHYL ESTER;SCHEMBL5039892;DTXSID60470967;NZSBWJIBMAJTTQ-UHFFFAOYSA-N;AKOS015950443;FT-0685875;A915803;J-506154;2-(6-Amino-8-bromo-9H-purin-9-yl)ethyl acetate 95+%

Chemical Property of 2-(6-Amino-8-bromo-9H-purin-9-yl)ethylacetate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• PSA: 95.92000
• LogP: 1.31530
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 299.00179
• Heavy Atom Count: 17
• Complexity: 293

Purity/Quality:

97% ^*data from raw suppliers

2-(6-Amino-8-bromo-9H-purin-9-yl)ethylacetate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCCN1C2=NC=NC(=C2N=C1Br)N

Technology Process of 2-(6-Amino-8-bromo-9H-purin-9-yl)ethylacetate

There total 2 articles about 2-(6-Amino-8-bromo-9H-purin-9-yl)ethylacetate 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: 76.0%

acetic acid 2-(6-aminopurin-9-yl)-ethyl ester (5845-43-2) → acetic acid 2-(6-amino-8-bromopurin-9-yl)-ethyl ester (874903-79-4)

Guidance literature:

With bromine; sodium acetate; acetic acid; In tetrahydrofuran; methanol; at 20 ℃; for 0.5h;

DOI:10.1021/jm051146h

Reference yield:

adenine (66224-66-6,66224-67-7,66224-68-8,66224-69-9,134434-48-3,134434-49-4,134454-76-5,134461-75-9) → acetic acid 2-(6-amino-8-bromopurin-9-yl)-ethyl ester (874903-79-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 91 percent / cesium carbonate / dimethylformamide / 16 h

2: 76 percent / HOAc; Br₂; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C

With bromine; sodium acetate; caesium carbonate; acetic acid; In tetrahydrofuran; methanol; N,N-dimethyl-formamide;

DOI:10.1021/jm051146h

Reference yield:

acetic acid 2-(6-amino-8-bromopurin-9-yl)-ethyl ester (874903-79-4) → CNF-2024

Guidance literature:

Multi-step reaction with 4 steps

1: dimethylformamide / 16 h / 50 °C

2: 9 g / K₂CO₃; MeOH / 3 h / 50 °C

3: Et₃N / dioxane / 0.5 h

4: 16 h / 55 °C

With methanol; potassium carbonate; triethylamine; In 1,4-dioxane; N,N-dimethyl-formamide;

DOI:10.1021/jm0503087

upstream raw materials:

acetic acid 2-(6-aminopurin-9-yl)-ethyl ester

adenine

Downstream raw materials:

2-[6-amino-8-(2-iodo-5-methoxy-phenylsulfanyl)purin-9-yl]ethanol

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