[6-(cyclohexylamino)pyridin-2-yl]boronic acid

• ChemBase ID: 804911
• Molecular Formular: C11H17BN2O2
• Molecular Mass: 220.07588
• Monoisotopic Mass: 220.13830819
• SMILES: B(O)(O)c1nc(ccc1)NC1CCCCC1
• Canonical SMILES: OB(c1cccc(n1)NC1CCCCC1)O
• InChI: InChI=1S/C11H17BN2O2/c15-12(16)10-7-4-8-11(14-10)13-9-5-2-1-3-6-9/h4,7-9,15-16H,1-3,5-6H2,(H,13,14)
• InChIKey: PODIMNITWOWORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(cyclohexylamino)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(cyclohexylamino)pyridin-2-ylboronic acid
• Synonyms: 6-(CYCLOHEXYLAMINO)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.0515375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8777137
• LogD (pH = 7.4): 2.7966652
• Log P: 2.8841
• Molar Refractivity: 60.2816 cm^3
• Polarizability: 24.100471 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%