(5xi)-1-O-({2-[(2-Chloro-6-fluorophenyl)amino]-5-methylphenyl}acetyl)-beta-L-lyxo-hexopyranuronic acid
[CAS# 697287-17-5]

Identification

• Name: (5xi)-1-O-({2-[(2-Chloro-6-fluorophenyl)amino]-5-methylphenyl}acetyl)-beta-L-lyxo-hexopyranuronic acid
• Synonyms: Lumiracoxib Acyl-¦Â-D-glucuronide
• Molecular Formula: C₂₁H₂₁ClFNO₈
• Molecular Weight: 469.84
• CAS Registry Number: 697287-17-5
• SMILES: Cc1ccc(c(c1)CC(=O)O[C@@H]2[C@@H]([C@@H]([C@H](C(O2)C(=O)O)O)O)O)Nc3c(cccc3Cl)F
• InChI: 1S/C21H21ClFNO8/c1-9-5-6-13(24-15-11(22)3-2-4-12(15)23)10(7-9)8-14(25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-7,16-19,21,24,26-28H,8H2,1H3,(H,29,30)/t16-,17-,18-,19?,21+/m1/s1
• InChIKey: GEVZOJTWMGGTTK-CPELYELLSA-N

Properties

• Density: 1.573g/cm³ (Cal.)
• Boiling point: 626.446°C at 760 mmHg (Cal.)
• Flash point: 332.663°C (Cal.)
• Refractive index: 1.653 (Cal.)