1-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 804191
• Molecular Formular: C16H19BN2O3
• Molecular Mass: 298.14466
• Monoisotopic Mass: 298.14887288
• SMILES: CC1(C)OB(OC1(C)C)c1nc(ccc1)n1c(=O)cccc1
• Canonical SMILES: O=c1ccccn1c1cccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H19BN2O3/c1-15(2)16(3,4)22-17(21-15)12-8-7-9-13(18-12)19-11-6-5-10-14(19)20/h5-11H,1-4H3
• InChIKey: DFNMKOCNRYYUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]pyridin-2-one
• Synonyms: 6-(1H-PYRIDIN-2-ONE)PYRIDINE-2-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2580996
• LogD (pH = 7.4): 4.2581
• Log P: 4.2581
• Molar Refractivity: 80.8448 cm^3
• Polarizability: 32.301037 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%