(2,6-dimethylpyridin-3-yl)boronic acid

• ChemBase ID: 807570
• Molecular Formular: C7H10BNO2
• Molecular Mass: 150.9708
• Monoisotopic Mass: 151.08045897
• SMILES: B(O)(O)c1c(nc(cc1)C)C
• Canonical SMILES: OB(c1ccc(nc1C)C)O
• InChI: InChI=1S/C7H10BNO2/c1-5-3-4-7(8(10)11)6(2)9-5/h3-4,10-11H,1-2H3
• InChIKey: OZGKXVIJOMDZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dimethylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 2,6-dimethylpyridin-3-ylboronic acid
• Synonyms: 2,6-DIMETHYLPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 693774-55-9

CALCULATED PROPERTIES

• Acid pKa: 8.611295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3092227
• LogD (pH = 7.4): 0.63538104
• Log P: 0.6691
• Molar Refractivity: 37.6296 cm^3
• Polarizability: 16.166567 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%