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

• ChemBase ID: 804108
• Molecular Formular: C9H15BN2O2
• Molecular Mass: 194.0386
• Monoisotopic Mass: 194.12265813
• SMILES: B(O)(O)c1nc(ccc1)N(CC)CC
• Canonical SMILES: CCN(c1cccc(n1)B(O)O)CC
• InChI: InChI=1S/C9H15BN2O2/c1-3-12(4-2)9-7-5-6-8(11-9)10(13)14/h5-7,13-14H,3-4H2,1-2H3
• InChIKey: RBKYYJRQRLNULP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.048109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6696
• LogD (pH = 7.4): 2.5865486
• Log P: 2.6745
• Molar Refractivity: 52.9994 cm^3
• Polarizability: 21.14579 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%