(3-methylpyridin-4-yl)boronic acid

• ChemBase ID: 180133
• Molecular Formular: C6H8BNO2
• Molecular Mass: 136.94422
• Monoisotopic Mass: 137.0648089
• SMILES: B(c1c(cncc1)C)(O)O
• Canonical SMILES: OB(c1ccncc1C)O
• InChI: InChI=1S/C6H8BNO2/c1-5-4-8-3-2-6(5)7(9)10/h2-4,9-10H,1H3
• InChIKey: KSERCJHSQPNSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylpyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-methylpyridin-4-ylboronic acid
• Synonyms: (3-Methyl-4-pyridinyl)boronic acid; 3-METHYLPYRIDINE-4-BORONIC ACID; (3-Methylpyridin-4-yl)boronic acid

Database IDs

• CAS Number: 894808-72-1; 1072952-40-9
• PubChem SID: 164236043
• PubChem CID: 44754762

CALCULATED PROPERTIES

• Acid pKa: 8.630997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79315466
• LogD (pH = 7.4): 0.770416
• Log P: 0.7951
• Molar Refractivity: 33.4878 cm^3
• Polarizability: 14.404022 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%