2-(2H5)cyclopropyl-4-(4-fluorophenyl)quinoline-3-carbaldehyde

• ChemBase ID: 165264
• Molecular Formular: C19H14FNO
• Molecular Mass: 291.3189632
• Monoisotopic Mass: 291.10594229
• SMILES: c12c(c(c(c(n1)C1CC1)C=O)c1ccc(cc1)F)cccc2
• Canonical SMILES: O=Cc1c(nc2c(c1c1ccc(cc1)F)cccc2)C1CC1
• InChI: InChI=1S/C19H14FNO/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/h1-4,7-11,13H,5-6H2
• InChIKey: JAHBIRPTCXOGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₅)cyclopropyl-4-(4-fluorophenyl)quinoline-3-carbaldehyde
• IUPAC Traditional name: 2-(^2H₅)cyclopropyl-4-(4-fluorophenyl)quinoline-3-carbaldehyde
• Synonyms: 4-(4-Fluorophenyl)-2-cyclopropylquinoline-3-aldehyde-d5; 2-Cyclopropyl-4-(4-fluorophenyl)-3-quinoline-d5 3-Aldehyde

Database IDs

• PubChem SID: 162259397
• PubChem CID: 71315099

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5228715
• LogD (pH = 7.4): 4.544217
• Log P: 4.5444965
• Molar Refractivity: 83.9066 cm^3
• Polarizability: 34.290977 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - C988712

Pitavastatin intermediate.

REFERENCES

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