4-HydroxyPropranolol Glucuronide
[CAS# 94731-13-2]

Identification

• Name: 4-HydroxyPropranolol Glucuronide
• Synonyms: (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[4-[2-Hydroxy-3-(Isopropylamino)Propoxy]-1-Naphthyl]Oxy]Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[4-[2-Hydroxy-3-(Isopropylamino)Propoxy]-1-Naphthyl]Oxy]-2-Tetrahydropyrancarboxylic Acid; (
• Molecular Formula: C₂₂H₂₉NO₉
• Molecular Weight: 451.47
• CAS Registry Number: 94731-13-2
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H](O[C@@H]1C(O)=O)OC2=CC=C(C3=CC=CC=C23)OCC(O)CNC(C)C)O)O)O
• InChI: 1S/C22H29NO9/c1-11(2)23-9-12(24)10-30-15-7-8-16(14-6-4-3-5-13(14)15)31-22-19(27)17(25)18(26)20(32-22)21(28)29/h3-8,11-12,17-20,22-27H,9-10H2,1-2H3,(H,28,29)/t12?,17-,18-,19+,20-,22+/m0/s1
• InChIKey: GCESUDQAKCEBSY-MBOKBCRSSA-N

Properties

• Density: 1.42g/cm³ (Cal.)
• Boiling point: 766.064°C at 760 mmHg (Cal.)
• Flash point: 417.101°C (Cal.)