1-Ethyltheobromine

Base Information

• Chemical Name: 1-Ethyltheobromine
• CAS No.: 39832-36-5
• Molecular Formula: C9H12N4O2
• Molecular Weight: 208.22
• NSC Number: 515486
• UNII: 9T24XXI18T
• DSSTox Substance ID: DTXSID40192897
• Nikkaji Number: J54.387J
• Wikidata: Q27273150
• Mol file: 39832-36-5.mol

Synonyms:1-Ethyltheobromine;1-Ethyl theobromine;1-Ethyl-3,7-dimethyl-xanthine;39832-36-5;Theobromine, 1-ethyl-;1-Ethyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione;1H-Purine-2,6-dione, 1-ethyl-3,7-dihydro-3,7-dimethyl-;NSC 515486;BRN 0225307;UNII-9T24XXI18T;1-Ethyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione;9T24XXI18T;NSC-515486;5-26-13-00562 (Beilstein Handbook Reference);1-ethyl-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;Athyltheobromin;NSC515486;SCHEMBL516446;BDBM82033;DTXSID40192897;1-Ethyl derivative of Theobromine;CAS_93219;NSC_93219;LS-149370;1H-Purine-2, 1-ethyl-3,7-dihydro-3,7-dimethyl-;Q27273150;1-Ethyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione #;1H-Purine-2,6-dione, 1-ethyl-3,7-dihydro-3,7-dimethyl- (9CI)

Chemical Property of 1-Ethyltheobromine

Chemical Property:

• Vapor Pressure: 2.71E-07mmHg at 25°C
• Melting Point: 156°C
• Refractive Index: 1.6590 (estimate)
• Boiling Point: 420.9°Cat760mmHg
• Flash Point: 208.4°C
• PSA: 61.82000
• Density: 1.39g/cm³
• LogP: -0.54640
• Water Solubility.: 39.77g/L(30 oC)
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 208.09602564
• Heavy Atom Count: 15
• Complexity: 307

Purity/Quality:

99% ^*data from raw suppliers

1-ETHYLTHEOBROMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C(=O)C2=C(N=CN2C)N(C1=O)C

Technology Process of 1-Ethyltheobromine

There total 2 articles about 1-Ethyltheobromine 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:

C10H15N4O2(1+)*I(1-) → 1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione (31617-39-7) + 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (58-08-2,138455-22-8,95789-13-2) + 3-ethylparaxanthine (7464-74-6) + 1-ethyltheobromine (39832-36-5)

Guidance literature:

In xylene; at 140 ℃; for 0.75h; Title compound not separated from byproducts;

Reference yield:

C10H15N4O2(1+)*I(1-) → 1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione (31617-39-7) + 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (58-08-2,138455-22-8,95789-13-2) + 3-ethylparaxanthine (7464-74-6) + 1-ethyltheobromine (39832-36-5)

Guidance literature:

In xylene; at 140 ℃; for 0.75h; Title compound not separated from byproducts;

Reference yield:

hydrogenchloride (7647-01-0,15364-23-5) + 1-ethyltheobromine (39832-36-5) → methylamine (74-89-5)

Guidance literature:

at 50 ℃;

Downstream raw materials:

1-Ethyl-3,7-dimethyluric acid

methylamine

ammonia

methylammonium carbonate

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