alpha-2-Piperidyl-2,8-Bis(Trifluoromethyl)Quinoline-4-Methanol
[CAS# 49752-90-1]

Identification

• Name: alpha-2-Piperidyl-2,8-Bis(Trifluoromethyl)Quinoline-4-Methanol
• Synonyms: [2,8-Bis(Trifluoromethyl)-4-Quinolyl]-(2-Piperidyl)Methanol; [2,8-Bis(Trifluoromethyl)-4-Quinolyl]-(2-Piperidinyl)Methanol; [2,8-Bis(Trifluoromethyl)Quinolin-4-Yl]-Piperidin-2-Yl-Methanol
• Molecular Formula: C₁₇H₁₆F₆N₂O
• Molecular Weight: 378.32
• CAS Registry Number: 49752-90-1
• EINECS: 256-468-3
• SMILES: C1=CC=C(C2=C1C(=CC(=N2)C(F)(F)F)C(C3CCCCN3)O)C(F)(F)F
• InChI: 1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2
• InChIKey: XEEQGYMUWCZPDN-UHFFFAOYSA-N

Properties

• Density: 1.384g/cm³ (Cal.)
• Boiling point: 415.686°C at 760 mmHg (Cal.)
• Flash point: 205.2°C (Cal.)

References

• (1): William Bains, Antranig Basman and Cat White. hERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study, Progress in Biophysics and Molecular Biology 2004, 86 (2), 205-233