7-(2-(beta-Hydroxy-alpha-methylphenethylamino)ethyl)theophylline
[CAS# 14535-83-2]

Identification

• Name: 7-(2-(beta-Hydroxy-alpha-methylphenethylamino)ethyl)theophylline
• Synonyms: 7-[2-[(2-Hydroxy-1-Methyl-2-Phenyl-Ethyl)Amino]Ethyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[2-[(2-Hydroxy-1-Methyl-2-Phenylethyl)Amino]Ethyl]-1,3-Dimethylpurine-2,6-Dione; 7-[2-[(2-Hydroxy-1-Methyl-2-Phenyl-Ethyl)Amino]Ethyl]-1,3-Dimethyl-Xanthine
• Molecular Formula: C₁₈H₂₃N₅O₃
• Molecular Weight: 357.41
• CAS Registry Number: 14535-83-2
• SMILES: C1=NC3=C([N]1CCNC(C(C2=CC=CC=C2)O)C)C(N(C)C(N3C)=O)=O
• InChI: 1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3
• InChIKey: UJSKUDDDPKGBJY-UHFFFAOYSA-N

Properties

• Density: 1.335g/cm³ (Cal.)
• Boiling point: 591.633°C at 760 mmHg (Cal.)
• Flash point: 311.608°C (Cal.)