(2-methoxy-4-methylpyridin-3-yl)boronic acid

• ChemBase ID: 807253
• Molecular Formular: C7H10BNO3
• Molecular Mass: 166.9702
• Monoisotopic Mass: 167.07537359
• SMILES: B(O)(O)c1c(nccc1C)OC
• Canonical SMILES: COc1nccc(c1B(O)O)C
• InChI: InChI=1S/C7H10BNO3/c1-5-3-4-9-7(12-2)6(5)8(10)11/h3-4,10-11H,1-2H3
• InChIKey: AJLXSLVBLSRPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-4-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-methoxy-4-methylpyridin-3-ylboronic acid
• Synonyms: 2-METHOXY-4-METHYLPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1029654-21-4

CALCULATED PROPERTIES

• Acid pKa: 8.135544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2388774
• LogD (pH = 7.4): 1.168021
• Log P: 1.241
• Molar Refractivity: 40.2645 cm^3
• Polarizability: 16.943886 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%