[2-methoxy-6-(trifluoromethyl)pyridin-3-yl]boronic acid

• ChemBase ID: 803024
• Molecular Formular: C7H7BF3NO3
• Molecular Mass: 220.9415896
• Monoisotopic Mass: 221.04710815
• SMILES: B(O)(O)c1c(nc(cc1)C(F)(F)F)OC
• Canonical SMILES: COc1nc(ccc1B(O)O)C(F)(F)F
• InChI: InChI=1S/C7H7BF3NO3/c1-15-6-4(8(13)14)2-3-5(12-6)7(9,10)11/h2-3,13-14H,1H3
• InChIKey: RBIFHAWLTLCJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-6-(trifluoromethyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 2-methoxy-6-(trifluoromethyl)pyridin-3-ylboronic acid
• Synonyms: 2-METHOXY-6-(TRIFLUOROMETHYL)PYRIDINE-3-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.034171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0544393
• LogD (pH = 7.4): 1.9654282
• Log P: 2.0557
• Molar Refractivity: 40.825 cm^3
• Polarizability: 16.589296 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%