(2,6-dimethylpyridin-4-yl)boronic acid

• ChemBase ID: 289498
• Molecular Formular: C7H10BNO2
• Molecular Mass: 150.9708
• Monoisotopic Mass: 151.08045897
• SMILES: Cc1cc(cc(C)n1)B(O)O
• Canonical SMILES: OB(c1cc(C)nc(c1)C)O
• InChI: InChI=1S/C7H10BNO2/c1-5-3-7(8(10)11)4-6(2)9-5/h3-4,10-11H,1-2H3
• InChIKey: ALGDKINLACWIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dimethylpyridin-4-yl)boronic acid
• IUPAC Traditional name: 2,6-dimethylpyridin-4-ylboronic acid
• Synonyms: (2,6-Dimethylpyridin-4-yl)boronic acid; 2,6-dimethylpyridin-4-ylboronic acid

Database IDs

• CAS Number: 846548-44-5
• MDL Number: MFCD11042425
• PubChem SID: 180675029
• PubChem CID: 23546910

CALCULATED PROPERTIES

• Acid pKa: 8.618221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65549815
• LogD (pH = 7.4): 0.643543
• Log P: 0.6691
• Molar Refractivity: 37.6296 cm^3
• Polarizability: 16.16698 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%