(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetaldehyde

Base Information

• Chemical Name: (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetaldehyde
• CAS No.: 5614-53-9
• Molecular Formula: C9H10N4O3
• Molecular Weight: 222.203
• Hs Code.: 2933990090
• UNII: KP5Z8JL7A6
• DSSTox Substance ID: DTXSID90560845
• Nikkaji Number: J391.088A
• Wikidata: Q82444455
• Mol file: 5614-53-9.mol

Synonyms:5614-53-9;Doxofylline Impurity 2;theophylline-7-acetaldehyde;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde;Theophylline acetaldehyde;7-Theophyllineacetaldehyde;Doxophylline metabolite M1;KP5Z8JL7A6;7-(Formylmethyl)theophylline;(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetaldehyde;UNII-KP5Z8JL7A6;7H-Purine-7-acetaldehyde, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-;1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetaldehyde;2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl) acetaldehyde;2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetaldehyde;7-theophyllinyl acetaldehyde;SCHEMBL4529535;DTXSID90560845;LXIWYKGAOIXZFO-UHFFFAOYSA-N;BCP24805;G76903;2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetaldehyde;Theophylline Impurity 1;Theophylline-7-acetaldehyde;7-Theophyllinacetaldehyde

Chemical Property of (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetaldehyde

Chemical Property:

• Boiling Point: 463.3±51.0 °C(Predicted)
• PKA: -0.07±0.70(Predicted)
• PSA: 78.89000
• Density: 1.50±0.1 g/cm3(Predicted)
• LogP: -1.36740
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Ethyl Acetate (Slightly, Heated)
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 222.07529019
• Heavy Atom Count: 16
• Complexity: 346

Purity/Quality:

99% ^*data from raw suppliers

Theophylline-7-acetaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC=O
• Uses: Theophylline-7-acetaldehyde is an impurity of Theophylline (T343850), a xanthine derivative with diuretic, cardiac stimulant and smooth muscle relaxant activities; isomeric with theobromine. Small amounts occur in tea. Bronchodilator.

Technology Process of (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetaldehyde

There total 2 articles about (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetaldehyde 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: 77.0%

diprophylline (479-18-5,52756-53-3) → 1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl-acetaldehyd (5614-53-9)

Guidance literature:

With sodium periodate; In water;

Reference yield:

→ 1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl-acetaldehyd (5614-53-9)

Guidance literature:

7-(2,3-Dihydroxypropyl)-theophyllin, HIO4;

Reference yield: 79.0%

1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl-acetaldehyd (5614-53-9) + benzoic acid hydrazide (613-94-5) → theophylline-7-acetaldehyde benzoylhydrazone (371245-32-8)

Guidance literature:

With acetic acid; In methanol; for 1h; Heating;

upstream raw materials:

diprophylline

Downstream raw materials:

7-(1,3-dithian-2-ylmethyl)theophylline

7-(1,3-dithiolan-2-ylmethyl)theophylline

7-(1,3-oxathiolan-2-ylmethyl)theophylline

7-[2,2-bis-(2-hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-ethyl]-1,3-dimethyl-3,7-dihydro-purine-2,6-dione