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

Base Information

• Chemical Name: 7-(2,3-Dihydroxypropyl)-8-benzylaminotheophylline
• CAS No.: 78740-20-2
• Molecular Formula: C₁₇H₂₁N₅O₄
• Molecular Weight: 359.385
• DSSTox Substance ID: DTXSID00999985
• Mol file: 78740-20-2.mol

Synonyms:BRN 5643857;78740-20-2;7-(2,3-Dihydroxypropyl)-8-benzylaminotheophylline;3,7-Dihydro-7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione;1H-Purine-2,6-dione, 3,7-dihydro-7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-((phenylmethyl)amino)-;Oprea1_174502;Oprea1_623930;DTXSID00999985;STK840141;AKOS000580915;AKOS024305712;NCGC00286245-01;LS-126805;AB01286930-01;SR-01000312114;SR-01000312114-1;8-(BENZYLAMINO)-7-(2,3-DI-HO-PR)-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE;8-(benzylamino)-7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione;8-(Benzylimino)-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-benzylaminotheophylline

Chemical Property:

• Vapor Pressure: 7.99E-18mmHg at 25°C
• Boiling Point: 650.8°C at 760 mmHg
• Flash Point: 347.4°C
• PSA: 117.54000
• Density: 1.43g/cm³
• LogP: -1.17910
• XLogP3: 0
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 359.15935417
• Heavy Atom Count: 26
• Complexity: 527

Purity/Quality:

99% ^*data from raw suppliers

1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-7-(2,3-DIHYDROXYPROPYL)-1,3-DIMETHYL-8-((PHENYLMETHYL)AMINO)- 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)N(C(=N2)NCC3=CC=CC=C3)CC(CO)O

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

There total 3 articles about 7-(2,3-Dihydroxypropyl)-8-benzylaminotheophylline 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: 74.0%

2-Hydroxymethyl-6,8-dimethyloxazolino<2,3-f>xanthine (10184-23-3) + benzylamine (100-46-9) → 8-Benzylamino-7-(2,3-dihydroxy-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione (78740-20-2)

Guidance literature:

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

DOI:10.1007/BF00757486

Reference yield: 58.0%

7-(2,3-Dihydroxypropyl)-8-bromotheophylline (111038-24-5) + benzylamine (100-46-9) → 8-Benzylamino-7-(2,3-dihydroxy-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione (78740-20-2)

Guidance literature:

In ethanol; at 160 - 170 ℃; for 7h;

DOI:10.1007/BF00757486

Reference yield:

8-bromotheophylline (10381-75-6) → 8-Benzylamino-7-(2,3-dihydroxy-propyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione (78740-20-2)

Guidance literature:

Multi-step reaction with 2 steps

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

2: 58 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

benzylamine

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

8-bromotheophylline

Downstream raw materials:

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