[6-(benzyloxy)-5-methylpyridin-3-yl]boronic acid

• ChemBase ID: 292083
• Molecular Formular: C13H14BNO3
• Molecular Mass: 243.06616
• Monoisotopic Mass: 243.10667371
• SMILES: Cc1c(OCc2ccccc2)ncc(B(O)O)c1
• Canonical SMILES: Cc1cc(cnc1OCc1ccccc1)B(O)O
• InChI: InChI=1S/C13H14BNO3/c1-10-7-12(14(16)17)8-15-13(10)18-9-11-5-3-2-4-6-11/h2-8,16-17H,9H2,1H3
• InChIKey: XFSHWFVWTSYSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(benzyloxy)-5-methylpyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(benzyloxy)-5-methylpyridin-3-ylboronic acid
• Synonyms: (6-(Benzyloxy)-5-methylpyridin-3-yl)boronic acid

Database IDs

• CAS Number: 1356087-42-7
• MDL Number: MFCD18254341
• PubChem SID: 180677614
• PubChem CID: 53405219

CALCULATED PROPERTIES

• Acid pKa: 8.547283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.017002
• LogD (pH = 7.4): 2.9878674
• Log P: 3.0176
• Molar Refractivity: 64.8771 cm^3
• Polarizability: 26.51222 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%