2-Hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl (5xi)-beta-D-lyxo-hexopyranosiduronic acid
[CAS# 204853-33-8]

Identification

• Name: 2-Hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl (5xi)-beta-D-lyxo-hexopyranosiduronic acid
• Synonyms: Tolcapone 3-¦Â-D-Glucuronide; Tolcapone 3-β-D-Glucuronide
• Molecular Formula: C₂₀H₁₉NO₁₁
• Molecular Weight: 449.36
• CAS Registry Number: 204853-33-8
• SMILES: Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O[C@H]3[C@H]([C@H]([C@@H](C(O3)C(=O)O)O)O)O)O)[N+](=O)[O-]
• InChI: 1S/C20H19NO11/c1-8-2-4-9(5-3-8)13(22)10-6-11(21(29)30)14(23)12(7-10)31-20-17(26)15(24)16(25)18(32-20)19(27)28/h2-7,15-18,20,23-26H,1H3,(H,27,28)/t15-,16-,17-,18?,20+/m0/s1
• InChIKey: QQQCXCUCFPMHBX-ABZWTPRMSA-N

Properties

• Density: 1.635g/cm³ (Cal.)
• Boiling point: 767.448°C at 760 mmHg (Cal.)
• Flash point: 417.938°C (Cal.)
• Refractive index: 1.689 (Cal.)