8-Iodotheophylline

Base Information

• Chemical Name: 8-Iodotheophylline
• CAS No.: 24255-56-9
• Molecular Formula: C7H7 I N4 O2
• Molecular Weight: 306.06
• Hs Code.: 2933990090
• NSC Number: 78565
• DSSTox Substance ID: DTXSID40178954
• Nikkaji Number: J48.730I
• Wikidata: Q83049466
• Mol file: 24255-56-9.mol

Synonyms:8-Iodotheophylline;24255-56-9;8-iodo-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione;8-iodo-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione;Theophylline, 8-iodo-;NSC 78565;BRN 0203071;8-iodo-1,3-dimethyl-7H-purine-2,6-dione;NSC78565;NCIOpen2_008873;Oprea1_314118;Oprea1_676245;2-26-00-00278 (Beilstein Handbook Reference);SCHEMBL11185440;1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-iodo-;DTXSID40178954;1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-iodo- (9CI);MFCD00160128;NSC-78565;STL326071;AKOS000272467;AKOS000525744;EN300-16742;SR-01000396408;SR-01000396408-1;8-iodo-1,3-dimethyl-1H-purine-2,6(3H,9H)-dione;Z56770989;F3284-8031;8-iodo-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Chemical Property of 8-Iodotheophylline

Chemical Property:

• Vapor Pressure: 1.08E-09mmHg at 25°C
• Melting Point: 303-305 °C
• Boiling Point: 488.5°C at 760 mmHg
• PKA: 6.17±0.70(Predicted)
• Flash Point: 249.2°C
• PSA: 72.68000
• Density: 2.11g/cm³
• LogP: -0.43510
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 305.96137
• Heavy Atom Count: 14
• Complexity: 297

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)I

Technology Process of 8-Iodotheophylline

There total 4 articles about 8-Iodotheophylline 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: 95.0%

8-trifluoroacetoxymercuritheophylline (86468-95-3) → 8-iodotheophylline (24255-56-9)

Guidance literature:

With iodine; In acetonitrile; at 80 ℃; for 30h;

DOI:10.1007/BF00516220

Reference yield: 10.0%

theophylline (58-55-9,75448-53-2) → 8-iodotheophylline (24255-56-9)

Guidance literature:

With pyridine; iodine; for 3h; Heating;

DOI:10.1007/BF00471753

Reference yield:

8-Thiotheophylline (1784-70-9) → 8-iodotheophylline (24255-56-9)

Guidance literature:

upstream raw materials:

8-Thiotheophylline

theophylline

8-trifluoroacetoxymercuritheophylline