cis-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide

Base Information

Chemical Name:cis-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide
CAS No.:116763-38-3
Molecular Formula:C₁₁H₁₄N₄O₃S₂
Molecular Weight:314.389
Hs Code.:
DSSTox Substance ID:DTXSID40922151

Synonyms:cis-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide;1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-, S-oxide, cis-;cis-3,7-Dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-1H-purine-2,6-dione S-oxide;116763-38-3;DTXSID40922151;LS-126862;1,3-Dimethyl-7-[(1-oxo-1,3lambda~4~-dithiolan-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione

Suppliers and Price of cis-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide

Supply Marketing:

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

Manufacturers and distributors:

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Chemical Property of cis-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide

Chemical Property:

Vapor Pressure:1.24E-18mmHg at 25°C
Boiling Point:685.3°Cat760mmHg
Flash Point:368.3°C
Density:1.76g/cm³
XLogP3:-0.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:2
Exact Mass:314.05073267
Heavy Atom Count:20
Complexity:475

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3SCCS3=O
Isomeric SMILES:CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[C@H]3SCCS3=O

Technology Process of cis-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide

There total 4 articles about cis-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide 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:

: 5614-53-9
1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl-acetaldehyd

: 116763-38-3,116763-39-4
trans-7-(1,3-dithiolan-2-ylmethyl)theophylline-1S-oxide

Guidance literature:: Multi-step reaction with 2 steps

1: 50 percent / BF₃*Et₂O / dioxane / 5 h / 60 °C

2: 35percent H₂O₂ / acetic acid / 5 h / Ambient temperature

With boron trifluoride diethyl etherate; dihydrogen peroxide; In 1,4-dioxane; acetic acid;
DOI:10.1016/0223-5234(89)90035-4

Reference yield:

: 5614-53-9
1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl-acetaldehyd

: 116763-38-3,116763-39-4
cis-7-(1,3-dithiolan-2-ylmethyl)theophylline-1S-oxide

Guidance literature:: Multi-step reaction with 2 steps

1: 50 percent / BF₃*Et₂O / dioxane / 5 h / 60 °C

2: 35percent H₂O₂ / acetic acid / 5 h / Ambient temperature

With boron trifluoride diethyl etherate; dihydrogen peroxide; In 1,4-dioxane; acetic acid;
DOI:10.1016/0223-5234(89)90035-4

Reference yield:

: 116763-36-1
7-(1,3-dithiolan-2-ylmethyl)theophylline

: 116763-38-3,116763-39-4
trans-7-(1,3-dithiolan-2-ylmethyl)theophylline-1S-oxide

: 116763-38-3,116763-39-4
cis-7-(1,3-dithiolan-2-ylmethyl)theophylline-1S-oxide

Guidance literature:: With dihydrogen peroxide; In acetic acid; for 5h; Yield given. Yields of byproduct given; Ambient temperature;
DOI:10.1016/0223-5234(89)90035-4