Theobromine, 1-propyl-

Base Information

Chemical Name:Theobromine, 1-propyl-
CAS No.:63906-63-8
Molecular Formula:C10H14 N4 O2
Molecular Weight:222.28
Hs Code.:2933990090
NSC Number:74791
DSSTox Substance ID:DTXSID20213579
Nikkaji Number:J130.160H
Wikidata:Q83089045
ChEMBL ID:CHEMBL286680
Mol file:63906-63-8.mol

Synonyms:Theobromine, 1-propyl-;1-Propyl theobromine;63906-63-8;Theobromine, n-propyl derivative;1-n-Propyl-3,7-dimethylxanthine;BRN 0023217;CHEMBL286680;4-26-00-02347 (Beilstein Handbook Reference);3,7-dimethyl-1-propylpurine-2,6-dione;1-Propyltheobromin;1-PROPYLTHEOBROMINE;SCHEMBL315740;DTXSID20213579;NSC74791;BDBM50025566;NSC 74791;NSC-74791;LS-149387;1H-Purine-2, 3,7-dihydro-3,7-dimethyl-1-propyl-;3,7-Dimethyl-1-propyl-3,7-dihydro-purine-2,6-dione;1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-propyl-;3,7-dimethyl-1-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Suppliers and Price of Theobromine, 1-propyl-

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

American Custom Chemicals Corporation
1-PROPYLTHEOBROMINE 95.00%
5MG
$ 499.26

Total 7 raw suppliers

Chemical Property of Theobromine, 1-propyl-

Chemical Property:

Vapor Pressure:1.7E-07mmHg at 25°C
Refractive Index:1.6500 (estimate)
Boiling Point:427°Cat760mmHg
Flash Point:212°C
PSA：61.82000
Density:1.34g/cm³
LogP:-0.15630
XLogP3:0.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:222.11167570
Heavy Atom Count:16
Complexity:320

Purity/Quality:

99% ^*data from raw suppliers

1-PROPYLTHEOBROMINE 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCN1C(=O)C2=C(N=CN2C)N(C1=O)C

Technology Process of Theobromine, 1-propyl-

There total 7 articles about Theobromine, 1-propyl- 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: 94.0%

: 83-67-0
theobromine /

: 63906-63-8
3,7-Dimethyl-1-propylxanthine

Guidance literature:: theobromine /; With sodium hydride; In dimethyl sulfoxide; at 60 ℃; for 0.333333h; Inert atmosphere;

1-propylhalide; In dimethyl sulfoxide; at 60 ℃; Inert atmosphere;
DOI:10.1021/ja200551y

Reference yield: 85.0%

: 2530-99-6
N-allyltheobromine

: 63906-63-8
3,7-Dimethyl-1-propylxanthine

Guidance literature:: With hydrogen; palladium on activated charcoal; In ethanol; N,N-dimethyl-formamide; for 0.333333h; under 2068.6 Torr;
DOI:10.1021/jm00157a035

Reference yield:

: 83-67-0
theobromine /

: 63906-63-8
3,7-Dimethyl-1-propylxanthine

Guidance literature:: Multi-step reaction with 2 steps

1: 1.) 10percent NaOH / 1.) H₂O, EtOH, reflux, 15 min, 2.) H₂O, EtOH, reflux, 22 h

2: 85 percent / H₂ / 10percent Pd/C / dimethylformamide; ethanol / 0.33 h / 2068.6 Torr

With sodium hydroxide; hydrogen; palladium on activated charcoal; In ethanol; N,N-dimethyl-formamide;
DOI:10.1021/jm00157a035