[2,8-bis(trifluoromethyl)quinolin-4-yl](2H4)pyridin-2-yl(2H)methanol

• ChemBase ID: 165652
• Molecular Formular: C17H10F6N2O
• Molecular Mass: 372.2645192
• Monoisotopic Mass: 372.06973227
• SMILES: c1ccc2c(c1C(F)(F)F)nc(cc2C(c1ncccc1)O)C(F)(F)F
• Canonical SMILES: OC(c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H10F6N2O/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/h1-8,15,26H
• InChIKey: LUDFDSXDVJABBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,8-bis(trifluoromethyl)quinolin-4-yl](^2H₄)pyridin-2-yl(^2H)methanol
• IUPAC Traditional name: [2,8-bis(trifluoromethyl)quinolin-4-yl](^2H₄)pyridin-2-yl(^2H)methanol
• Synonyms: α-2-Pyridinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol-d5; Dehydro Mefloquine-d5

Database IDs

• PubChem SID: 162259785
• PubChem CID: 71315320

CALCULATED PROPERTIES

• Acid pKa: 12.980995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2838616
• LogD (pH = 7.4): 4.3050485
• Log P: 4.305327
• Molar Refractivity: 80.0494 cm^3
• Polarizability: 30.399412 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light-Yellow Solid
• Melting Point: 130-133°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D229712

Mefloquine (M207050) labelled intermediate.

REFERENCES

• Bergqvist Y., et al.: J. Chromatogr., 427, 295 (1988)