[6-(azepan-1-yl)pyridin-3-yl]boronic acid

• ChemBase ID: 290821
• Molecular Formular: C11H17BN2O2
• Molecular Mass: 220.07588
• Monoisotopic Mass: 220.13830819
• SMILES: OB(c1ccc(N2CCCCCC2)nc1)O
• Canonical SMILES: OB(c1ccc(nc1)N1CCCCCC1)O
• InChI: InChI=1S/C11H17BN2O2/c15-12(16)10-5-6-11(13-9-10)14-7-3-1-2-4-8-14/h5-6,9,15-16H,1-4,7-8H2
• InChIKey: WYQGUMHHNOVNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(azepan-1-yl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(azepan-1-yl)pyridin-3-ylboronic acid
• Synonyms: (6-(Azepan-1-yl)pyridin-3-yl)boronic acid

Database IDs

• CAS Number: 1227612-21-6
• PubChem SID: 180676352
• PubChem CID: 54758832

CALCULATED PROPERTIES

• Acid pKa: 8.732189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2081826
• LogD (pH = 7.4): 2.3858428
• Log P: 2.4091
• Molar Refractivity: 59.9317 cm^3
• Polarizability: 24.094885 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%