8-Butyltheophylline

Base Information

• Chemical Name: 8-Butyltheophylline
• CAS No.: 35873-40-6
• Molecular Formula: C11H16N4O2
• Molecular Weight: 0
• Hs Code.: 2933990090
• NSC Number: 14116
• DSSTox Substance ID: DTXSID60189426
• Nikkaji Number: J54.373J
• Wikidata: Q83061512
• Mol file: 35873-40-6.mol

Synonyms:8-Butyltheophylline;35873-40-6;8-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione;8-butyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione;Theophylline, 8-butyl-;Xanthine, 8-butyl-1,3-dimethyl-;NSC 14116;BRN 0235783;8-butyl-1,3-dimethyl-7H-purine-2,6-dione;NSC14116;1H-Purine-2,6-dione, 8-butyl-3,7-dihydro-1,3-dimethyl-;4-26-00-02478 (Beilstein Handbook Reference);SCHEMBL9406533;DTXSID60189426;NSC-14116;1H-Purine-2, 8-butyl-3,7-dihydro-1,3-dimethyl-;8-butyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Chemical Property of 8-Butyltheophylline

Chemical Property:

• Vapor Pressure: 5.92E-09mmHg at 25°C
• Boiling Point: 468.6°C at 760 mmHg
• Flash Point: 237.2°C
• PSA: 72.68000
• Density: 1.251g/cm³
• LogP: 0.30290
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 236.12732577
• Heavy Atom Count: 17
• Complexity: 333

Purity/Quality:

95% ^*data from raw suppliers

8-BUTYLTHEOPHYLLINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C

Technology Process of 8-Butyltheophylline

There total 4 articles about 8-Butyltheophylline 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: 96.1%

1,3-Dimethyl-4-amino-5-valerylamino-uracil (100052-09-3) → 8-Butyl-1,3-dimethyl-1,2,3,6-tetrahydro-2,6-dioxopurine (35873-40-6)

Guidance literature:

In sodium hydroxide; ethanol; ethyl acetate;

Reference yield:

ammonium hydroxide (1336-21-6) + 5,6-Diamino-1,3-dimethyluracil hydrate → 8-Butyl-1,3-dimethyl-1,2,3,6-tetrahydro-2,6-dioxopurine (35873-40-6)

Guidance literature:

With PPA; In valeric acid;

Reference yield:

8-but-2t-enyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione (143148-38-3) → 8-Butyl-1,3-dimethyl-1,2,3,6-tetrahydro-2,6-dioxopurine (35873-40-6)

Guidance literature:

With methanol; nickel;

upstream raw materials:

8-but-2t-enyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

1,3-Dimethyl-4-amino-5-valerylamino-uracil

ammonium hydroxide

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