[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methanol

• ChemBase ID: 165259
• Molecular Formular: C19H16FNO
• Molecular Mass: 293.3348432
• Monoisotopic Mass: 293.12159236
• SMILES: c12c(c(c(c(n1)C1CC1)CO)c1ccc(cc1)F)cccc2
• Canonical SMILES: OCc1c(nc2c(c1c1ccc(cc1)F)cccc2)C1CC1
• InChI: InChI=1S/C19H16FNO/c20-14-9-7-12(8-10-14)18-15-3-1-2-4-17(15)21-19(13-5-6-13)16(18)11-22/h1-4,7-10,13,22H,5-6,11H2
• InChIKey: FIZDBNPUFMDGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methanol
• IUPAC Traditional name: [2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methanol
• Synonyms: 2-Cyclopropyl-4-(4'-fluorophenyl) Quinolyl-3-methanol; 2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinemethanol

Database IDs

• CAS Number: 121660-11-5
• PubChem SID: 162259392
• PubChem CID: 9817555

CALCULATED PROPERTIES

• Acid pKa: 14.919828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0088534
• LogD (pH = 7.4): 4.063894
• Log P: 4.0646443
• Molar Refractivity: 84.1385 cm^3
• Polarizability: 34.76841 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C988690

Pitavastatin intermediate.

REFERENCES

• Suzuki, M., et al.: Bioorg. Med. Chem. Lett., 9, 2977 (1999)