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

Base Information

• Chemical Name: 7-(2,3-Dihydroxypropyl)-8-butylaminotheophylline
• CAS No.: 111038-28-9
• Molecular Formula: C₁₄H₂₃N₅O₄
• Molecular Weight: 325.368
• DSSTox Substance ID: DTXSID50911955
• Mol file: 111038-28-9.mol

Synonyms:111038-28-9;7-(2,3-Dihydroxypropyl)-8-butylaminotheophylline;BRN 5619529;3,7-Dihydro-8-(butylamino)-7-(2,3-dihydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione;8-(butylamino)-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1H-Purine-2,6-dione, 3,7-dihydro-8-(butylamino)-7-(2,3-dihydroxypropyl)-1,3-dimethyl-;DTXSID50911955;LS-126613;8-(Butylimino)-7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7,8,9-tetrahydro-1H-purine-2,6-dione

Chemical Property of 7-(2,3-Dihydroxypropyl)-8-butylaminotheophylline

Chemical Property:

• Vapor Pressure: 2.24E-14mmHg at 25°C
• Boiling Point: 581.8°Cat760mmHg
• Flash Point: 305.6°C
• PSA: 117.54000
• Density: 1.41g/cm³
• LogP: -1.57920
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 325.17500423
• Heavy Atom Count: 23
• Complexity: 449

Purity/Quality:

99% ^*data from raw suppliers

7-(2,3-DIHYDROXYPROPYL)-8-BUTYLAMINOTHEOPHYLLINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCNC1=NC2=C(N1CC(CO)O)C(=O)N(C(=O)N2C)C

Technology Process of 7-(2,3-Dihydroxypropyl)-8-butylaminotheophylline

There total 3 articles about 7-(2,3-Dihydroxypropyl)-8-butylaminotheophylline 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: 80.0%

2-Hydroxymethyl-6,8-dimethyloxazolino<2,3-f>xanthine (10184-23-3) + N-butylamine (109-73-9,85404-21-3) → 8-Butylamino-7-(2,3-dihydroxy-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione (111038-28-9)

Guidance literature:

In various solvent(s); for 8h; Heating;

DOI:10.1007/BF00757486

Reference yield: 65.0%

7-(2,3-Dihydroxypropyl)-8-bromotheophylline (111038-24-5) + N-butylamine (109-73-9,85404-21-3) → 8-Butylamino-7-(2,3-dihydroxy-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione (111038-28-9)

Guidance literature:

In ethanol; at 160 - 170 ℃; for 7h;

DOI:10.1007/BF00757486

Reference yield:

8-bromotheophylline (10381-75-6) → 8-Butylamino-7-(2,3-dihydroxy-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione (111038-28-9)

Guidance literature:

Multi-step reaction with 2 steps

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

2: 65 percent / ethanol / 7 h / 160 - 170 °C

With pyridine; In propan-1-ol; ethanol;

DOI:10.1007/BF00757486

upstream raw materials:

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

N-butylamine

2-Hydroxymethyl-6,8-dimethyloxazolino<2,3-f>xanthine

8-bromotheophylline