(3-methylpyridin-2-yl)boronic acid

• ChemBase ID: 92747
• Molecular Formular: C6H8BNO2
• Molecular Mass: 136.94422
• Monoisotopic Mass: 137.0648089
• SMILES: n1c(c(ccc1)C)B(O)O
• Canonical SMILES: OB(c1ncccc1C)O
• InChI: InChI=1S/C6H8BNO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4,9-10H,1H3
• InChIKey: RXEAFZXYIBHWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylpyridin-2-yl)boronic acid
• IUPAC Traditional name: 3-methylpyridin-2-ylboronic acid
• Synonyms: 3-Picoline-2-boronic acid; 3-Methylpyridine-2-boronic acid

Database IDs

• CAS Number: 930303-26-7
• MDL Number: MFCD00674178
• PubChem SID: 162079445
• PubChem CID: 17750271

CALCULATED PROPERTIES

• Acid pKa: 8.091601
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4920282
• LogD (pH = 7.4): 1.4136136
• Log P: 1.4937
• Molar Refractivity: 33.8013 cm^3
• Polarizability: 14.407526 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%