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

• ChemBase ID: 803047
• Molecular Formular: C7H7BF3NO3
• Molecular Mass: 220.9415896
• Monoisotopic Mass: 221.04710815
• SMILES: B(O)(O)c1c(ncc(c1)C(F)(F)F)OC
• Canonical SMILES: COc1ncc(cc1B(O)O)C(F)(F)F
• InChI: InChI=1S/C7H7BF3NO3/c1-15-6-5(8(13)14)2-4(3-12-6)7(9,10)11/h2-3,13-14H,1H3
• InChIKey: ZXQVVERDCVTXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-5-(trifluoromethyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 2-methoxy-5-(trifluoromethyl)pyridin-3-ylboronic acid
• Synonyms: 2-METHOXY-5-TRIFLUOROMETHYLPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1072946-55-4

CALCULATED PROPERTIES

• Acid pKa: 7.9663243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6551179
• LogD (pH = 7.4): 1.5527443
• Log P: 1.6566
• Molar Refractivity: 41.197 cm^3
• Polarizability: 16.586458 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%