3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione

Base Information

Chemical Name:3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
CAS No.:261717-18-4
Molecular Formula:C21H22N4O4
Molecular Weight:394.43
Hs Code.:
DSSTox Substance ID:DTXSID50434735
Nikkaji Number:J1.106.662C
Wikidata:Q27087809
Pharos Ligand ID:18Y8LNAQP7AT
ChEMBL ID:CHEMBL413079
Mol file:261717-18-4.mol

Synonyms:MSX-2;261717-18-4;CHEMBL413079;3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl]-7-methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dione;3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione;D0W4HJ;GTPL5610;SCHEMBL1755147;DTXSID50434735;BDBM50084860;PDSP1_001261;PDSP2_001245;AKOS040747186;NCGC00165831-01;Q27087809;3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl]-7-methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dione(MSX-2)

Suppliers and Price of 3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione

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
3-(3-HYDROXYPROPYL)-8-(META-METHOXYSTYRYL)-7-METHYL-1-PROPARGYLXANTHINE 95.00%
5MG
$ 500.26

Total 0 raw suppliers

Chemical Property of 3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione

Chemical Property:

PSA：91.28000
LogP:1.09130
Storage Temp.:−20°C
Solubility.:DMSO: ~14 mg/mL
XLogP3:1.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:7
Exact Mass:394.16410520
Heavy Atom Count:29
Complexity:687

Purity/Quality:: 3-(3-HYDROXYPROPYL)-8-(META-METHOXYSTYRYL)-7-METHYL-1-PROPARGYLXANTHINE 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CN1C(=NC2=C1C(=O)N(C(=O)N2CCCO)CC#C)C=CC3=CC(=CC=C3)OC
Isomeric SMILES:CN1C(=NC2=C1C(=O)N(C(=O)N2CCCO)CC#C)/C=C/C3=CC(=CC=C3)OC

Technology Process of 3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione

There total 9 articles about 3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione 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: 93.0%

: 261705-90-2
(E)-3-(3-hydroxypropyl)-8-[2-(3-methoxyphenyl)vinyl]-1-prop-2-ynyl-3,7-dihydropurine-2,6-dione

: 74-88-4
methyl iodide

: 261717-18-4
[3H]-MSX 2

Guidance literature:: With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 5h;
DOI:10.1021/jo0358574

Reference yield: 93.0%

: 702697-16-3
(E)-3-[8-[2-(3-methoxyphenyl)vinyl]-7-methyl-2,6-dioxo-1-prop-2-ynyl-1,2,6,7-tetrahydropurin-3-yl]propyl acetate

: 261717-18-4
[3H]-MSX 2

Guidance literature:: With potassium hydroxide; In methanol; at 20 ℃; for 0.5h;
DOI:10.1021/jo0358574

Reference yield:

: 146830-75-3
5,6-diamino-3-prop-2-ynyl-1H,3H-pyrimidine-2,4-dione

: 261717-18-4
[3H]-MSX 2

Guidance literature:: Multi-step reaction with 4 steps

1: 80 percent / pyridine / ethyl acetate / 16 h / 20 °C

2: 90 percent / K₂CO₃ / dimethylformamide / 16 h / 20 °C

3: (NH₂)2SO₄ / 16 h / Heating

4: 93 percent / K₂CO₃ / dimethylformamide / 5 h / 20 °C

With pyridine; amino sulphate; potassium carbonate; In ethyl acetate; N,N-dimethyl-formamide;
DOI:10.1021/jo0358574