7-(2,3-Dihydroxypropyl)-8-beta-hydroxyethylaminotheophylline

Base Information

• Chemical Name: 7-(2,3-Dihydroxypropyl)-8-beta-hydroxyethylaminotheophylline
• CAS No.: 111038-27-8
• Molecular Formula: C₁₂H₁₉N₅O₅
• Molecular Weight: 313.313
• DSSTox Substance ID: DTXSID90911954
• Mol file: 111038-27-8.mol

Synonyms:111038-27-8;BRN 5620588;7-(2,3-Dihydroxypropyl)-8-beta-hydroxyethylaminotheophylline;7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione;3,7-Dihydro-7-(2,3-dihydroxypropyl)-8-((2-hydroxyethyl)amino)-1,3-dimethyl-1H-purine-2,6-dione;1H-Purine-2,6-dione, 3,7-dihydro-7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-((2-hydroxyethyl)amino)-;7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethyl-purine-2, 6-dione;DTXSID90911954;JUIRIWGSBLYPRL-UHFFFAOYSA-N;C12H19N5O5;C12-H19-N5-O5;LS-126803;7-(2,3-Dihydroxypropyl)-8-[(2-hydroxyethyl)imino]-1,3-dimethyl-3,7,8,9-tetrahydro-1H-purine-2,6-dione

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

Chemical Property:

• Vapor Pressure: 3.91E-17mmHg at 25°C
• Boiling Point: 637.7°Cat760mmHg
• Flash Point: 339.4°C
• PSA: 137.77000
• Density: 1.6g/cm³
• LogP: -3.38700
• XLogP3: -2.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 313.13861872
• Heavy Atom Count: 22
• Complexity: 436

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)NCCO)CC(CO)O

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

There total 3 articles about 7-(2,3-Dihydroxypropyl)-8-beta-hydroxyethylaminotheophylline 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: 83.0%

ethanolamine (141-43-5) + 2-Hydroxymethyl-6,8-dimethyloxazolino<2,3-f>xanthine (10184-23-3) → 7-(2,3-Dihydroxypropyl)-8-β-hydroxyethylaminotheophylline (111038-27-8)

Guidance literature:

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

DOI:10.1007/BF00757486

Reference yield: 51.0%

7-(2,3-Dihydroxypropyl)-8-bromotheophylline (111038-24-5) + ethanolamine (141-43-5) → 7-(2,3-Dihydroxypropyl)-8-β-hydroxyethylaminotheophylline (111038-27-8)

Guidance literature:

In ethanol; at 160 - 170 ℃; for 7h;

DOI:10.1007/BF00757486

Reference yield:

8-bromotheophylline (10381-75-6) → 7-(2,3-Dihydroxypropyl)-8-β-hydroxyethylaminotheophylline (111038-27-8)

Guidance literature:

Multi-step reaction with 2 steps

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

2: 51 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

ethanolamine

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

8-bromotheophylline