(E)-4-(3-Benzyl-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-9H-purin-8-yl)cinnamic acid

Base Information

• Chemical Name: (E)-4-(3-Benzyl-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-9H-purin-8-yl)cinnamic acid
• CAS No.: 106465-57-0
• Molecular Formula: C22H18 N4 O4
• Molecular Weight: 402.4027
• Wikidata: Q76388832
• Mol file: 106465-57-0.mol

Synonyms:(E)-4-(3-Benzyl-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-9H-purin-8-yl)cinnamic acid;2-Propenoic acid, 3-(4-(2,3,6,7-tetrahydro-1-methyl-2,6-dioxo-3-(phenylmethyl)-1H-purin-8-yl)phenyl)-, (E)-;106465-57-0;SCHEMBL9153363;SCHEMBL9153373;C22H18N4O4;LS-123768

Chemical Property of (E)-4-(3-Benzyl-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-9H-purin-8-yl)cinnamic acid

Chemical Property:

• Vapor Pressure: 1.37E-21mmHg at 25°C
• Boiling Point: 717.2°C at 760 mmHg
• Flash Point: 387.6°C
• Density: 1.426g/cm³
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 402.13280507
• Heavy Atom Count: 30
• Complexity: 697

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=O)C2=C(N=C(N2)C3=CC=C(C=C3)C=CC(=O)O)N(C1=O)CC4=CC=CC=C4
• Isomeric SMILES: CN1C(=O)C2=C(N=C(N2)C3=CC=C(C=C3)/C=C/C(=O)O)N(C1=O)CC4=CC=CC=C4