Ethyl 4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate

Base Information

• Chemical Name: Ethyl 4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate
• CAS No.: 83636-88-8
• Molecular Formula: C13H18N4O4
• Molecular Weight: 294.30642
• DSSTox Substance ID: DTXSID80432643
• Nikkaji Number: J715.620K
• Wikidata: Q82246726
• ChEMBL ID: CHEMBL170479
• Mol file: 83636-88-8.mol

Synonyms:ethyl 4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate;CHEMBL170479;SCHEMBL5424162;DTXSID80432643;QKFRLVCLKWZGIU-UHFFFAOYSA-N;BDBM50048933;FT-0668197;3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-1-butyric acid ethyl ester;4-(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-purin-1-yl)-butyric acid ethyl ester

Chemical Property of Ethyl 4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate

Chemical Property:

• PSA: 88.12000
• LogP: -0.22300
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 294.13280507
• Heavy Atom Count: 21
• Complexity: 442

Purity/Quality:

97% ^*data from raw suppliers

1-(Ethyl-3-carboxypropyl)-3,7-dimethylxanthine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
• Uses: An intermediate in the synthesis of substituted Xanthines

Technology Process of Ethyl 4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate

There total 4 articles about Ethyl 4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate 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: 78.0%

4-chloro-butyric acid ethyl ester (3153-36-4) + theobromine / (83-67-0) → ethyl 4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)butanoate (83636-88-8)

Guidance literature:

theobromine /; With sodium hydride; In dimethyl sulfoxide; at 60 ℃; for 0.333333h; Inert atmosphere;

4-chloro-butyric acid ethyl ester; In dimethyl sulfoxide; at 60 ℃; Inert atmosphere;

DOI:10.1021/ja200551y

Reference yield:

theobromine / (83-67-0) → ethyl 4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)butanoate (83636-88-8)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 75 ℃;

DOI:10.1021/jm940845j

Reference yield:

theobromine / (83-67-0) → ethyl 4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)butanoate (83636-88-8)

Guidance literature:

With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 75 ℃;

upstream raw materials:

theobromine /

4-chloro-butyric acid ethyl ester

Downstream raw materials:

1-(3-carboxypropyl)-3,7-dimethylxanthine

(R)-((R)-5-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)pentan-2-yl) 2-methoxy-2-phenylacetate

(S)-((R)-5-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)pentan-2-yl) 2-methoxy-2-phenylacetate

(R)-((R)-5-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)hexan-3-yl) 2-methoxy-2-phenylacetate

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