methyl 4-hydroxy-7-(trifluoromethyl)quinoline-2-carboxylate

• ChemBase ID: 291504
• Molecular Formular: C12H8F3NO3
• Molecular Mass: 271.1920296
• Monoisotopic Mass: 271.04562778
• SMILES: O=C(c1nc2cc(C(F)(F)F)ccc2c(O)c1)OC
• Canonical SMILES: COC(=O)c1cc(O)c2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO3/c1-19-11(18)9-5-10(17)7-3-2-6(12(13,14)15)4-8(7)16-9/h2-5H,1H3,(H,16,17)
• InChIKey: HXMSYFTWUSYAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-7-(trifluoromethyl)quinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-7-(trifluoromethyl)quinoline-2-carboxylate
• Synonyms: Methyl 4-hydroxy-7-(trifluoromethyl)quinoline-2-carboxylate

Database IDs

• CAS Number: 1072944-69-4
• MDL Number: MFCD11504916
• PubChem SID: 180677035
• PubChem CID: 22017497

CALCULATED PROPERTIES

• Acid pKa: 9.814955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8944798
• LogD (pH = 7.4): 2.8928761
• Log P: 2.894511
• Molar Refractivity: 59.5872 cm^3
• Polarizability: 23.136452 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%