4-Benzylhydroxybenzoic Acid 2-Hydroxy-3-(Theophylline-7-Ol)Propyl Ester
[CAS# 82502-10-1]

Identification

• Name: 4-Benzylhydroxybenzoic Acid 2-Hydroxy-3-(Theophylline-7-Ol)Propyl Ester
• Synonyms: [3-(1,3-Dimethyl-2,6-Dioxo-Purin-7-Yl)-2-Hydroxy-Propyl] 4-(Phenylmethoxy)Benzoate; 4-(Phenylmethoxy)Benzoic Acid [3-(1,3-Dimethyl-2,6-Dioxo-7-Purinyl)-2-Hydroxypropyl] Ester; 4-(Benzyloxy)Benzoic Acid [3-(2,6-Diketo-1,3-Dimethyl-Purin-7-Yl)-2-Hydroxy-Propyl] Ester
• Molecular Formula: C₂₄H₂₄N₄O₆
• Molecular Weight: 464.48
• CAS Registry Number: 82502-10-1 (118421-49-1)
• SMILES: C1=CC(=CC=C1C(=O)OCC(C[N]2C=NC3=C2C(N(C(N3C)=O)C)=O)O)OCC4=CC=CC=C4
• InChI: 1S/C24H24N4O6/c1-26-21-20(22(30)27(2)24(26)32)28(15-25-21)12-18(29)14-34-23(31)17-8-10-19(11-9-17)33-13-16-6-4-3-5-7-16/h3-11,15,18,29H,12-14H2,1-2H3
• InChIKey: KMRDAVBNQQOIRH-UHFFFAOYSA-N

Properties

• Density: 1.358g/cm³ (Cal.)
• Boiling point: 725.19°C at 760 mmHg (Cal.)
• Flash point: 392.381°C (Cal.)