7H-Purine-7-acetaldehyde, 1,2,3,6-tetrahydro-8-bromo-1,3-dimethyl-2,6-dioxo-

Base Information

• Chemical Name: 7H-Purine-7-acetaldehyde, 1,2,3,6-tetrahydro-8-bromo-1,3-dimethyl-2,6-dioxo-
• CAS No.: 111038-29-0
• Molecular Formula: C9H9 Br N4 O3
• Molecular Weight: 301.1
• DSSTox Substance ID: DTXSID60149449
• Wikidata: Q83015220
• Mol file: 111038-29-0.mol

Synonyms:111038-29-0;BRN 5586577;7H-Purine-7-acetaldehyde, 1,2,3,6-tetrahydro-8-bromo-1,3-dimethyl-2,6-dioxo-;8-Bromotheophyllinyl-7-acetaldehyde;2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde;1,2,3,6-Tetrahydro-8-bromo-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetaldehyde;C9H9BrN4O3;Oprea1_513892;C9-H9-Br-N4-O3;DTXSID60149449;SSTGBMCLNGQXNF-UHFFFAOYSA-N;LS-126417;2-(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetaldehyde;2-(8-Bromo-1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetaldehyde

Chemical Property of 7H-Purine-7-acetaldehyde, 1,2,3,6-tetrahydro-8-bromo-1,3-dimethyl-2,6-dioxo-

Chemical Property:

• Vapor Pressure: 1.52E-09mmHg at 25°C
• Melting Point: 189-191 °C
• Boiling Point: 484.6°Cat760mmHg
• PKA: -2.87±0.20(Predicted)
• Flash Point: 246.9°C
• PSA: 78.89000
• Density: 1.87g/cm³
• LogP: -0.60490
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 299.98580
• Heavy Atom Count: 17
• Complexity: 377

Purity/Quality:

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)Br)CC=O

Technology Process of 7H-Purine-7-acetaldehyde, 1,2,3,6-tetrahydro-8-bromo-1,3-dimethyl-2,6-dioxo-

There total 2 articles about 7H-Purine-7-acetaldehyde, 1,2,3,6-tetrahydro-8-bromo-1,3-dimethyl-2,6-dioxo- 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: 70.0%

7-(2,3-Dihydroxypropyl)-8-bromotheophylline (111038-24-5) → 2-(8-bromo-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetaldehyde (111038-29-0)

Guidance literature:

With periodic acid; In water; for 10h;

DOI:10.1007/BF00757486

Reference yield:

8-bromotheophylline (10381-75-6) → 2-(8-bromo-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetaldehyde (111038-29-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 83 percent / pyridine / propan-1-ol / 1.5 h / Heating

2: 70 percent / periodic acid dihydrate / H₂O / 10 h

With pyridine; periodic acid; In propan-1-ol; water;

DOI:10.1007/BF00757486

Reference yield: 91.0%

2-(8-bromo-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetaldehyde (111038-29-0) + 4-(2,3-dimethylphenyl)-1-piperazinebutanamine (938307-43-8) → 8-[4-(N4-(2',3'-dimethylphenyl)-piperazin-N1-yl)-butyl]-1,3-dimethyl-(1H,8H)-imidazo[2,1-f]purine-2,4-dione

Guidance literature:

In 2-methoxy-ethanol; for 12h; Reflux;

DOI:10.1016/j.ejmech.2015.04.046

upstream raw materials:

7-(2,3-Dihydroxypropyl)-8-bromotheophylline

8-bromotheophylline

Downstream raw materials:

8-Cyclohexyl-1,3-dimethyl-1H,8H-imidazo[2,1-f]purine-2,4-dione

1-Benzyl-6,8-dimethylimidazo<1,2-f>xanthine

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