Cyclohexanamine-1H-indol-3-yl beta-D-glucopyranosiduronic acid (1:1)
[CAS# 216971-58-3]

Identification

• Name: Cyclohexanamine-1H-indol-3-yl beta-D-glucopyranosiduronic acid (1:1)
• Synonyms: 3-Indolyl β-D-glucuronide cyclohexylammonium salt; 3-Indolyl-¦Â-D-glucuronide cyclohexylammonium salt; 3-Indolyl-Ã…-D-glucuronide Cyclohexylammonium salt
• Molecular Formula: C₂₀H₂₈N₂O₇
• Molecular Weight: 408.45
• CAS Registry Number: 216971-58-3
• SMILES: O=C(O)[C@H]3O[C@@H](Oc1cnc2ccccc12)[C@H](O)[C@@H](O)[C@@H]3O.NC1CCCCC1
• InChI: 1S/C14H15NO7.C6H13N/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8;7-6-4-2-1-3-5-6/h1-5,9-12,14-18H,(H,19,20);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
• InChIKey: YGIPNZMTCTUCAX-CYRSAHDMSA-N

Properties

• Boiling point: 669°C at 760 mmHg (Cal.)
• Flash point: 358.4°C (Cal.)
• Refractive index: (Cal.)