1-(2,2,2-trifluoroethoxy)isoquinoline-3-carboxylic acid

• ChemBase ID: 277918
• Molecular Formular: C12H8F3NO3
• Molecular Mass: 271.1920296
• Monoisotopic Mass: 271.04562778
• SMILES: n1c(c2c(cc1C(=O)O)cccc2)OCC(F)(F)F
• Canonical SMILES: OC(=O)c1cc2ccccc2c(n1)OCC(F)(F)F
• InChI: InChI=1S/C12H8F3NO3/c13-12(14,15)6-19-10-8-4-2-1-3-7(8)5-9(16-10)11(17)18/h1-5H,6H2,(H,17,18)
• InChIKey: SXQUHVHXXOTODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethoxy)isoquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-(2,2,2-trifluoroethoxy)isoquinoline-3-carboxylic acid
• Synonyms: 1-(2,2,2-trifluoroethoxy)isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD12654479
• PubChem SID: 164333828
• PubChem CID: 43343298

CALCULATED PROPERTIES

• Acid pKa: 3.8858223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2750494
• LogD (pH = 7.4): -0.16450338
• Log P: 3.1803658
• Molar Refractivity: 59.4623 cm^3
• Polarizability: 22.987333 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 3.55

Product Information

• Purity: 95%