(4-methylpyridin-2-yl)boronic acid

• ChemBase ID: 83381
• Molecular Formular: C6H8BNO2
• Molecular Mass: 136.94422
• Monoisotopic Mass: 137.0648089
• SMILES: n1ccc(cc1B(O)O)C
• Canonical SMILES: OB(c1nccc(c1)C)O
• InChI: InChI=1S/C6H8BNO2/c1-5-2-3-8-6(4-5)7(9)10/h2-4,9-10H,1H3
• InChIKey: CGRJYCBMVWNLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylpyridin-2-yl)boronic acid
• IUPAC Traditional name: 4-methylpyridin-2-ylboronic acid
• Synonyms: 4-Methylpyridine-2-boronic acid

Database IDs

• CAS Number: 372963-48-9
• MDL Number: MFCD03093330
• PubChem SID: 162070499
• PubChem CID: 2762744

CALCULATED PROPERTIES

• Acid pKa: 8.028862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4914382
• LogD (pH = 7.4): 1.4023583
• Log P: 1.4937
• Molar Refractivity: 33.8013 cm^3
• Polarizability: 14.405496 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%