1-(3-Bromopropyl)theobromine

Base Information

Chemical Name:1-(3-Bromopropyl)theobromine
CAS No.:6493-10-3
Molecular Formula:C₁₀H₁₃BrN₄O₂
Molecular Weight:301.143
Hs Code.:
DSSTox Substance ID:DTXSID70396301
Nikkaji Number:J29.688K
Wikidata:Q82196940
Mol file:6493-10-3.mol

Synonyms:1-(3-Bromopropyl)theobromine;6493-10-3;1-(3-bromopropyl)-3,7-dimethylpurine-2,6-dione;AC1MWQEH;SCHEMBL7315040;DTXSID70396301;FT-0663863;1-(3-Bromopropyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Suppliers and Price of 1-(3-Bromopropyl)theobromine

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

TRC
1-(3-Bromopropyl)theobromine
1g
$ 1110.00

Total 4 raw suppliers

Chemical Property of 1-(3-Bromopropyl)theobromine

Chemical Property:

Melting Point:148 °C
Boiling Point:489.6±51.0 °C(Predicted)
PKA:0.46±0.70(Predicted)
PSA：61.82000
Density:1.68±0.1 g/cm3(Predicted)
LogP:0.21870
Storage Temp.:Refrigerator
Solubility.:DMSO (Slightly), Methanol (Slightly, Heated)
XLogP3:1
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:300.02219
Heavy Atom Count:17
Complexity:338

Purity/Quality:

95% ^*data from raw suppliers

1-(3-Bromopropyl)theobromine ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCBr

Technology Process of 1-(3-Bromopropyl)theobromine

There total 2 articles about 1-(3-Bromopropyl)theobromine 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:

: 1010-59-9
theobromine sodium salt

: 109-64-8
1,3-dibromo-propane

: 6493-10-3
1-(3-bromo-propyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione

Guidance literature:: In N,N-dimethyl-formamide; at 140 ℃; for 2.5h; Yield given;
DOI:10.1021/jm990085i

Reference yield:

: 6493-10-3
1-(3-bromo-propyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione

Guidance literature:: 1-<3-Phenoxy-propyl>-3,7-dimethyl-xanthin (II), sd. 48percentig. wss. HBr;

Reference yield: 46.0%

: 6493-10-3
1-(3-bromo-propyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione

: 59413-14-8
1-(3-hydroxy-propyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione

Guidance literature:: With silver nitrate; bis(tri-n-butyltin)oxide; In N,N-dimethyl-formamide; for 120h; Ambient temperature;
DOI:10.1021/jm990085i