(6-methylpyridin-3-yl)boronic acid

• ChemBase ID: 67645
• Molecular Formular: C6H8BNO2
• Molecular Mass: 136.94422
• Monoisotopic Mass: 137.0648089
• SMILES: c1(ccc(cn1)B(O)O)C
• Canonical SMILES: Cc1ccc(cn1)B(O)O
• InChI: InChI=1S/C6H8BNO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4,9-10H,1H3
• InChIKey: MZUSCPDSQJSBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-methylpyridin-3-ylboronic acid
• Synonyms: 2-Methyl-5-pyridinylboronic acid; 2-Methylpyridine-5-boronic acid; 2-Methyl-5-boronopyridine; 6-Methylpyridine-3-boronic acid

Database IDs

• CAS Number: 1072952-30-7; 659742-21-9
• MDL Number: MFCD06801736
• PubChem SID: 162033380
• PubChem CID: 2763081

CALCULATED PROPERTIES

• Acid pKa: 8.511644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43460834
• LogD (pH = 7.4): 0.46530658
• Log P: 0.4985
• Molar Refractivity: 33.0381 cm^3
• Polarizability: 14.402947 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-100°C

Safety Information

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

Product Information

• Purity: 95+%; 98%