(2-methylpyridin-4-yl)boronic acid

• ChemBase ID: 18460
• Molecular Formular: C6H8BNO2
• Molecular Mass: 136.94422
• Monoisotopic Mass: 137.0648089
• SMILES: c1(cc(ccn1)B(O)O)C
• Canonical SMILES: Cc1nccc(c1)B(O)O
• InChI: InChI=1S/C6H8BNO2/c1-5-4-6(7(9)10)2-3-8-5/h2-4,9-10H,1H3
• InChIKey: UFYBTLOLWSABAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 579476-63-4
• MDL Number: MFCD03095364
• PubChem SID: 160981767
• PubChem CID: 4192664

CALCULATED PROPERTIES

• Acid pKa: 8.586876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49542484
• LogD (pH = 7.4): 0.47124523
• Log P: 0.4985
• Molar Refractivity: 33.0381 cm^3
• Polarizability: 14.403617 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-123°C

Safety Information

• Storage Warning: Harmful/Irritant/Hygroscopic/Store at -20oC/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%