3-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 32070
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1cnc(c(c1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)4-2-1-3-11-5(4)6(12)13/h1-3H,(H,12,13)
• InChIKey: DMWLBOPLZYJGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 3-(Trifluoromethyl)-2-pyridinecarboxylic acid; 3-(Trifluoromethyl)picolinic acid; 3-(Trifluoromethyl)pyridine-2-carboxylic acid 97%; 3-(Trifluoromethyl)picolinic acid; 3-(Trifluoromethyl)-2-pyridinecarboxylic Acid; 3-Trifluoromethylpyridine-2-carboxylic Acid; 3-(Trifluoromethyl)-2-picolinic Acid; 3-(trifluoromethyl)pyridine-2-carboxylic acid

Database IDs

• CAS Number: 87407-12-3
• MDL Number: MFCD07375386
• PubChem SID: 160995377
• PubChem CID: 13233844

CALCULATED PROPERTIES

• Acid pKa: 0.4673506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37507537
• LogD (pH = 7.4): -1.6912316
• Log P: 0.3274347
• Molar Refractivity: 36.759 cm^3
• Polarizability: 13.294829 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C; 117-118°C; 120 - 122 °C
• Hydrophobicity(logP): 1.124

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%; 98%

DETAILS

Toronto Research Chemicals - T790680

Picolinic acid (P437220) derivative used in the synthesis of oxazine derivatives that act as BACE inhibitors for treatment of diabetes and neurological disorders.