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

• ChemBase ID: 78161
• Molecular Formular: C7H10BNO3
• Molecular Mass: 166.9702
• Monoisotopic Mass: 167.07537359
• SMILES: n1c(ccc(c1C)B(O)O)OC
• Canonical SMILES: COc1ccc(c(n1)C)B(O)O
• InChI: InChI=1S/C7H10BNO3/c1-5-6(8(10)11)3-4-7(9-5)12-2/h3-4,10-11H,1-2H3
• InChIKey: CWXWIICBKIHZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methoxy-2-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-methoxy-2-methylpyridin-3-ylboronic acid
• Synonyms: 3-Borono-6-methoxy-2-methylpyridine; 6-Methoxy-2-methylpyridine-3-boronic acid; 2-METHYL-6-METHOXYPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 459856-12-3
• PubChem SID: 162042976
• PubChem CID: 2763084

CALCULATED PROPERTIES

• Acid pKa: 8.628754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94335395
• LogD (pH = 7.4): 0.91960305
• Log P: 0.9444
• Molar Refractivity: 39.8148 cm^3
• Polarizability: 16.94337 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%