(2-methylpyridin-3-yl)boronic acid

• ChemBase ID: 52724
• Molecular Formular: C6H8BNO2
• Molecular Mass: 136.94422
• Monoisotopic Mass: 137.0648089
• SMILES: c1(c(cccn1)B(O)O)C
• Canonical SMILES: OB(c1cccnc1C)O
• InChI: InChI=1S/C6H8BNO2/c1-5-6(7(9)10)3-2-4-8-5/h2-4,9-10H,1H3
• InChIKey: TWKMYNQPIICYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-methylpyridin-3-ylboronic acid
• Synonyms: 2-Methylpyridin-3-ylboronic acid; (2-Methylpyridin-3-yl)boronic acid; 2-METHYLPYRIDINE-3-BORONIC ACID; 2-Methyl-3-pyridinylboronic acid; 3-Borono-2-methylpyridine; 2-Methylpyridine-3-boronic acid 96%

Database IDs

• CAS Number: 659742-21-9; 899436-71-6
• MDL Number: MFCD07368825
• PubChem SID: 162057487
• PubChem CID: 20111647

CALCULATED PROPERTIES

• Acid pKa: 8.478282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.423631
• LogD (pH = 7.4): 0.46263254
• Log P: 0.4985
• Molar Refractivity: 33.0381 cm^3
• Polarizability: 14.403293 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%