(4-methylpyridin-3-yl)boronic acid

• ChemBase ID: 64490
• Molecular Formular: C6H8BNO2
• Molecular Mass: 136.94422
• Monoisotopic Mass: 137.0648089
• SMILES: c1(B(O)O)c(ccnc1)C
• Canonical SMILES: OB(c1cnccc1C)O
• InChI: InChI=1S/C6H8BNO2/c1-5-2-3-8-4-6(5)7(9)10/h2-4,9-10H,1H3
• InChIKey: ASXFMIDIRZPCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 4-methylpyridin-3-ylboronic acid
• Synonyms: 3-Borono-4-picoline; 4-Methylpyridine-3-boronic acid 96%; 4-Methylpyridine-3-boronic acid; (4-Methylpyridin-3-yl)boronic acid

Database IDs

• CAS Number: 148546-82-1
• MDL Number: MFCD03788244
• PubChem SID: 162030229
• PubChem CID: 2762711

CALCULATED PROPERTIES

• Acid pKa: 8.448663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7175946
• LogD (pH = 7.4): 0.75677776
• Log P: 0.7951
• Molar Refractivity: 33.4878 cm^3
• Polarizability: 14.401659 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°C

Safety Information

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

Product Information

• Purity: 97%; 98%