1,3,7-Trimethyl-8-({2-[Methyl(1-Phenyl-2-Propanyl)Amino]Ethyl}Amino)-3,7-Dihydro-1H-Purine-2,6-Dione
[CAS# 28947-50-4]

Identification

• Name: 1,3,7-Trimethyl-8-({2-[Methyl(1-Phenyl-2-Propanyl)Amino]Ethyl}Amino)-3,7-Dihydro-1H-Purine-2,6-Dione
• Synonyms: 3,7-Dihydro-1,3,7-trimethyl-8-[[2-[methyl(1-methyl-2-phenylethyl)amino]ethyl]amino]-1H-purine-2,6-dione; 8-[[2-[Methyl(a-methylphenethyl)amino]ethyl]amino]caffeine; 8-[2-(N,a-Dimethyl-b-phenyl)ethylamino]-1,3,7-trimethyl-2,6-dioxopurine
• Molecular Formula: C₂₀H₂₈N₆O₂
• Molecular Weight: 384.48
• CAS Registry Number: 28947-50-4
• SMILES: CC(CC1=CC=CC=C1)N(C)CCNC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C
• InChI: 1S/C20H28N6O2/c1-14(13-15-9-7-6-8-10-15)23(2)12-11-21-19-22-17-16(24(19)3)18(27)26(5)20(28)25(17)4/h6-10,14H,11-13H2,1-5H3,(H,21,22)
• InChIKey: PDTADBTVZXKSJM-UHFFFAOYSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 564.0±60.0°C at 760 mmHg (Cal.)
• Flash point: 294.9±32.9°C (Cal.)
• Refractive index: 1.622 (Cal.)