(8alpha,9R)-9-Hydroxy-6'-methoxycinchonan-1-ium nicotinate
[CAS# 94107-85-4]

Identification

• Name: (8alpha,9R)-9-Hydroxy-6'-methoxycinchonan-1-ium nicotinate
• Synonyms: (8α,9R)-9-hydroxy-6'-methoxycinchonanium nicotinate
• Molecular Formula: C₂₆H₂₉N₃O₄
• Molecular Weight: 447.53
• CAS Registry Number: 94107-85-4
• EINECS: 302-321-4
• SMILES: [O-]C(=O)c1cccnc1.C=C[C@H]4C[N@@H+]1CC[C@H]4C[C@H]1[C@H](O)c3ccnc2ccc(OC)cc23
• InChI: 1S/C20H24N2O2.C6H5NO2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;8-6(9)5-2-1-3-7-4-5/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-4H,(H,8,9)/t13-,14-,19-,20+;/m0./s1
• InChIKey: JLKLNKWCCKPIOP-DSXUQNDKSA-N

Properties

• Boiling point: 668.3°C at 760 mmHg (Cal.)
• Flash point: 358°C (Cal.)