8-(3-Pyridyl)theophylline

Base Information

• Chemical Name: 8-(3-Pyridyl)theophylline
• CAS No.: 1029-62-5
• Molecular Formula: C₁₂H₁₁N₅O₂
• Molecular Weight: 257.252
• Hs Code.: 2933990090
• NSC Number: 292894
• DSSTox Substance ID: DTXSID00145561
• Nikkaji Number: J130.110A
• Wikidata: Q83010133
• ChEMBL ID: CHEMBL368473
• Mol file: 1029-62-5.mol

Synonyms:1029-62-5;8-(3-Pyridyl)theophylline;8-(3-Pyridyl)theophyline;1,3-dimethyl-8-pyridin-3-yl-7H-purine-2,6-dione;CHEMBL368473;8-beta-Pyridyltheophylline;8-beta-Piridilteofillina;8-beta-Piridilteofillina [Italian];NSC 292894;BRN 0621137;Theophylline, 8-(3-pyridyl)-;NSC292894;1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(3-pyridinyl)-;MLS000081322;DTXSID00145561;HMS2402O06;BDBM50025703;STK658653;AKOS005588736;AKOS032384986;NSC-292894;SMR000043484;1,3-Dimethyl-8-pyridin-3-yl-3,7-dihydro-purine-2,6-dione;1,3-dimethyl-8-(pyridin-3-yl)-3,9-dihydro-1H-purine-2,6-dione

Chemical Property of 8-(3-Pyridyl)theophylline

Chemical Property:

• Vapor Pressure: 2.9E-12mmHg at 25°C
• Melting Point: >300 °C
• Boiling Point: 552.8°C at 760 mmHg
• PKA: 6.96±0.12(Predicted)
• Flash Point: 288.1°C
• PSA: 85.57000
• Density: 1.417g/cm³
• LogP: 0.02230
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 257.09127461
• Heavy Atom Count: 19
• Complexity: 402

Purity/Quality:

98%,99%, ^*data from raw suppliers

8-(3-PYRIDYL)THEOPHYLLINE 95.00% ^*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)NC(=N2)C3=CN=CC=C3

Technology Process of 8-(3-Pyridyl)theophylline

There total 2 articles about 8-(3-Pyridyl)theophylline 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%

3-pyridinecarboxaldehyde (500-22-1) + 4,5-Diamino-1,3-dimethyluracil (5440-00-6) → 8-Pyridyl-(3)-theophyllin (1029-62-5)

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In water; acetonitrile; at 30 - 35 ℃; for 2h;

DOI:10.1016/j.tet.2012.03.050

Reference yield:

→ 8-Pyridyl-(3)-theophyllin (1029-62-5)

Guidance literature:

4,5-Diamino-1.3-dimethyl-uracil,Pyridin-carbonsaeure-(3)-hydrochlorid,Pyridin;

upstream raw materials:

3-pyridinecarboxaldehyde

4,5-Diamino-1,3-dimethyluracil