2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde

• ChemBase ID: 802078
• Molecular Formular: C12H16BNO3
• Molecular Mass: 233.07134
• Monoisotopic Mass: 233.12232378
• SMILES: c1c(c(ncc1)B1OC(C(O1)(C)C)(C)C)C=O
• Canonical SMILES: O=Cc1cccnc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BNO3/c1-11(2)12(3,4)17-13(16-11)10-9(8-15)6-5-7-14-10/h5-8H,1-4H3
• InChIKey: QDTBKXCPHOYSDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde
• Synonyms: 2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)NICOTINALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9625866
• LogD (pH = 7.4): 2.9625998
• Log P: 2.9626
• Molar Refractivity: 60.4537 cm^3
• Polarizability: 25.006323 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%