methyl 4-hydroxy-6-(trifluoromethyl)quinoline-2-carboxylate

• ChemBase ID: 291503
• Molecular Formular: C12H8F3NO3
• Molecular Mass: 271.1920296
• Monoisotopic Mass: 271.04562778
• SMILES: O=C(c1nc2ccc(C(F)(F)F)cc2c(O)c1)OC
• Canonical SMILES: COC(=O)c1cc(O)c2c(n1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO3/c1-19-11(18)9-5-10(17)7-4-6(12(13,14)15)2-3-8(7)16-9/h2-5H,1H3,(H,16,17)
• InChIKey: MXGPEAHFOPWZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-6-(trifluoromethyl)quinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-6-(trifluoromethyl)quinoline-2-carboxylate
• Synonyms: Methyl 4-hydroxy-6-(trifluoromethyl)quinoline-2-carboxylate

Database IDs

• CAS Number: 123158-31-6
• MDL Number: MFCD00278339
• PubChem SID: 180677034
• PubChem CID: 2741057

CALCULATED PROPERTIES

• Acid pKa: 9.725125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.894456
• LogD (pH = 7.4): 2.8925018
• Log P: 2.894511
• Molar Refractivity: 59.5872 cm^3
• Polarizability: 23.136198 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%