7-[2-[(4-Hydroxyphenylcarbonylmethyl)Amino]Ethyl]Theophyline
[CAS# 62402-11-3]

Identification

• Name: 7-[2-[(4-Hydroxyphenylcarbonylmethyl)Amino]Ethyl]Theophyline
• Synonyms: 7-[2-[[2-(4-Hydroxyphenyl)-2-Oxo-Ethyl]Amino]Ethyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[2-[[2-(4-Hydroxyphenyl)-2-Keto-Ethyl]Amino]Ethyl]-1,3-Dimethyl-Xanthine; 7-(2-((4-Hydroxybenzoylmethyl)Amino)Ethyl)Theophylline
• Molecular Formula: C₁₇H₁₉N₅O₄
• Molecular Weight: 357.37
• CAS Registry Number: 62402-11-3
• SMILES: C1=NC3=C([N]1CCNCC(=O)C2=CC=C(C=C2)O)C(N(C(N3C)=O)C)=O
• InChI: 1S/C17H19N5O4/c1-20-15-14(16(25)21(2)17(20)26)22(10-19-15)8-7-18-9-13(24)11-3-5-12(23)6-4-11/h3-6,10,18,23H,7-9H2,1-2H3
• InChIKey: NKVPGMFFZODHFI-UHFFFAOYSA-N

Properties

• Density: 1.43g/cm³ (Cal.)
• Boiling point: 662.901°C at 760 mmHg (Cal.)
• Flash point: 354.71°C (Cal.)