{2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridin-3-yl}boronic acid

• ChemBase ID: 801135
• Molecular Formular: C9H9BF3NO4
• Molecular Mass: 262.9782696
• Monoisotopic Mass: 263.05767283
• SMILES: B(O)(O)c1c(nccc1)C1(OCCO1)C(F)(F)F
• Canonical SMILES: OB(c1cccnc1C1(OCCO1)C(F)(F)F)O
• InChI: InChI=1S/C9H9BF3NO4/c11-9(12,13)8(17-4-5-18-8)7-6(10(15)16)2-1-3-14-7/h1-3,15-16H,4-5H2
• InChIKey: DBWRJADFGLYIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridin-3-yl}boronic acid
• IUPAC Traditional name: 2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridin-3-ylboronic acid
• Synonyms: 2-(2-TRIFLUOROMETHYL-[1,3]DIOXOLAN-2-YL)-PYRIDIN-3-YLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.121348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.01704
• LogD (pH = 7.4): 1.9429253
• Log P: 2.0181
• Molar Refractivity: 49.0115 cm^3
• Polarizability: 20.282404 Å^3
• Polar Surface Area: 71.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%