2-methoxy-5-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 803042
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: n1c(c(cc(c1)C(F)(F)F)C(=O)O)OC
• Canonical SMILES: COc1ncc(cc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c1-15-6-5(7(13)14)2-4(3-12-6)8(9,10)11/h2-3H,1H3,(H,13,14)
• InChIKey: UGYFZOIDWRFBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methoxy-5-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-METHOXY-5-(TRIFLUOROMETHYL)-3-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 944904-62-5

CALCULATED PROPERTIES

• Acid pKa: 4.4134665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60845685
• LogD (pH = 7.4): -1.1499207
• Log P: 1.7277911
• Molar Refractivity: 43.9077 cm^3
• Polarizability: 15.848601 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%