(6-methylpyridin-3-yl)boronic acid hydrate

• ChemBase ID: 811925
• Molecular Formular: C6H10BNO3
• Molecular Mass: 154.9595
• Monoisotopic Mass: 155.07537359
• SMILES: O.B(O)(O)c1ccc(nc1)C
• Canonical SMILES: Cc1ccc(cn1)B(O)O.O
• InChI: InChI=1S/C6H8BNO2.H2O/c1-5-2-3-6(4-8-5)7(9)10;/h2-4,9-10H,1H3;1H2
• InChIKey: JGZWRFLXUXUARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methylpyridin-3-yl)boronic acid hydrate
• IUPAC Traditional name: 6-methylpyridin-3-ylboronic acid hydrate
• Synonyms: 2-PICOLINE-5-BORONIC ACID HYDRATE

Database IDs

• CAS Number: 1072952-30-7

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

Product Information

• Purity: 98%