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

• ChemBase ID: 807224
• Molecular Formular: C7H10BNO3
• Molecular Mass: 166.9702
• Monoisotopic Mass: 167.07537359
• SMILES: B(O)(O)c1cnc(cc1OC)C
• Canonical SMILES: COc1cc(C)ncc1B(O)O
• InChI: InChI=1S/C7H10BNO3/c1-5-3-7(12-2)6(4-9-5)8(10)11/h3-4,10-11H,1-2H3
• InChIKey: PYSZRJNGKDMOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-6-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 4-methoxy-6-methylpyridin-3-ylboronic acid
• Synonyms: 4-METHOXY-6-METHYLPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1100262-14-3

CALCULATED PROPERTIES

• Acid pKa: 8.209194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5687456
• LogD (pH = 7.4): 0.13901411
• Log P: 0.2458
• Molar Refractivity: 39.5013 cm^3
• Polarizability: 16.93923 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%