(2-methoxy-6-methylpyridin-3-yl)boronic acid

• ChemBase ID: 807250
• Molecular Formular: C7H10BNO3
• Molecular Mass: 166.9702
• Monoisotopic Mass: 167.07537359
• SMILES: B(O)(O)c1c(nc(cc1)C)OC
• Canonical SMILES: COc1nc(C)ccc1B(O)O
• InChI: InChI=1S/C7H10BNO3/c1-5-3-4-6(8(10)11)7(9-5)12-2/h3-4,10-11H,1-2H3
• InChIKey: FPYWLOGLINZGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-6-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-methoxy-6-methylpyridin-3-ylboronic acid
• Synonyms: 2-METHOXY-6-METHYLPYRIDIN-3-YLBORONIC ACID

Database IDs

• CAS Number: 1000802-75-4

CALCULATED PROPERTIES

• Acid pKa: 8.194884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94267684
• LogD (pH = 7.4): 0.8800975
• Log P: 0.9444
• Molar Refractivity: 39.8148 cm^3
• Polarizability: 16.945114 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%