[2-(benzyloxy)-5-(trifluoromethyl)pyridin-3-yl]boronic acid

• ChemBase ID: 290713
• Molecular Formular: C13H11BF3NO3
• Molecular Mass: 297.0375496
• Monoisotopic Mass: 297.07840828
• SMILES: FC(c1cnc(OCc2ccccc2)c(B(O)O)c1)(F)F
• Canonical SMILES: OB(c1cc(cnc1OCc1ccccc1)C(F)(F)F)O
• InChI: InChI=1S/C13H11BF3NO3/c15-13(16,17)10-6-11(14(19)20)12(18-7-10)21-8-9-4-2-1-3-5-9/h1-7,19-20H,8H2
• InChIKey: OYAUWZJANZRGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzyloxy)-5-(trifluoromethyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 2-(benzyloxy)-5-(trifluoromethyl)pyridin-3-ylboronic acid
• Synonyms: (2-(Benzyloxy)-5-(trifluoromethyl)pyridin-3-yl)boronic acid

Database IDs

• CAS Number: 850864-60-7
• PubChem SID: 180676244
• PubChem CID: 53216754

CALCULATED PROPERTIES

• Acid pKa: 7.9591274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4316947
• LogD (pH = 7.4): 3.3278017
• Log P: 3.4332
• Molar Refractivity: 65.8096 cm^3
• Polarizability: 25.897654 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%