(4,6-dimethylpyridin-3-yl)boronic acid

• ChemBase ID: 807571
• Molecular Formular: C7H10BNO2
• Molecular Mass: 150.9708
• Monoisotopic Mass: 151.08045897
• SMILES: B(O)(O)c1cnc(cc1C)C
• Canonical SMILES: OB(c1cnc(cc1C)C)O
• InChI: InChI=1S/C7H10BNO2/c1-5-3-6(2)9-4-7(5)8(10)11/h3-4,10-11H,1-2H3
• InChIKey: RKHAMMYSSVBPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,6-dimethylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 4,6-dimethylpyridin-3-ylboronic acid
• Synonyms: 4,6-DIMETHYLPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1001907-68-1

CALCULATED PROPERTIES

• Acid pKa: 8.581813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58792245
• LogD (pH = 7.4): 0.9292813
• Log P: 0.9657
• Molar Refractivity: 38.0793 cm^3
• Polarizability: 16.164944 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%