[6-(4-methylpiperidin-1-yl)pyridin-2-yl]boronic acid

• ChemBase ID: 804905
• Molecular Formular: C11H17BN2O2
• Molecular Mass: 220.07588
• Monoisotopic Mass: 220.13830819
• SMILES: B(O)(O)c1nc(ccc1)N1CCC(CC1)C
• Canonical SMILES: OB(c1cccc(n1)N1CCC(CC1)C)O
• InChI: InChI=1S/C11H17BN2O2/c1-9-5-7-14(8-6-9)11-4-2-3-10(13-11)12(15)16/h2-4,9,15-16H,5-8H2,1H3
• InChIKey: RRKLGORIKSNVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-methylpiperidin-1-yl)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(4-methylpiperidin-1-yl)pyridin-2-ylboronic acid
• Synonyms: 6-(4-METHYLPIPERIDIN-1-YL)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.047968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0370474
• LogD (pH = 7.4): 2.9539263
• Log P: 3.0419
• Molar Refractivity: 60.1928 cm^3
• Polarizability: 24.099922 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%