(E)-1,3-Diethyl-8-(3-methoxy-4,5-methylenedioxystyryl)-7-methylxanthine

Base Information

• Chemical Name: (E)-1,3-Diethyl-8-(3-methoxy-4,5-methylenedioxystyryl)-7-methylxanthine
• CAS No.: 155272-00-7
• Molecular Formula: C20H22 N4 O5
• Molecular Weight: 398.41
• Wikidata: Q76389508
• Mol file: 155272-00-7.mol

Synonyms:155272-00-7;(E)-1,3-Diethyl-8-(3-methoxy-4,5-methylenedioxystyryl)-7-methylxanthine;1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl)-7-methyl-, (E)-;1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione;1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(7-methoxy-1,3-benzo dioxol-5-yl)ethenyl)-7-methyl;SCHEMBL4995888;SCHEMBL4995891;LS-126736;L010562

Chemical Property of (E)-1,3-Diethyl-8-(3-methoxy-4,5-methylenedioxystyryl)-7-methylxanthine

Chemical Property:

• Vapor Pressure: 4.41E-15mmHg at 25°C
• Boiling Point: 615.5°Cat760mmHg
• PKA: 0.18±0.70(Predicted)
• Flash Point: 326°C
• PSA: 89.51000
• Density: 1.38g/cm³
• LogP: 1.84420
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 398.15901982
• Heavy Atom Count: 29
• Complexity: 673

Purity/Quality:

99%min ^*data from raw suppliers

1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-1,3-DIETHYL-8-(2-(7-METHOXY-1,3-BENZO DIOXOL-5-YL)ETHENYL)-7-METHYL-, (E)- 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)C=CC3=CC4=C(C(=C3)OC)OCO4)C
• Isomeric SMILES: CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC4=C(C(=C3)OC)OCO4)C