(6-methylpyridin-2-yl)boronic acid

• ChemBase ID: 92749
• Molecular Formular: C6H8BNO2
• Molecular Mass: 136.94422
• Monoisotopic Mass: 137.0648089
• SMILES: n1c(cccc1C)B(O)O
• Canonical SMILES: Cc1cccc(n1)B(O)O
• InChI: InChI=1S/C6H8BNO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4,9-10H,1H3
• InChIKey: XHSGIZRXEBIOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methylpyridin-2-yl)boronic acid
• IUPAC Traditional name: 6-methylpyridin-2-ylboronic acid
• Synonyms: 2-Borono-6-methylpyridine; 6-Methylpyridine-2-boronic acid

Database IDs

• CAS Number: 372963-50-3
• MDL Number: MFCD03093331
• PubChem SID: 162079447
• PubChem CID: 2762742

CALCULATED PROPERTIES

• Acid pKa: 8.042231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1949714
• LogD (pH = 7.4): 1.1082723
• Log P: 1.1971
• Molar Refractivity: 33.3516 cm^3
• Polarizability: 14.407247 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store at -20oC

Product Information

• Purity: 98%