2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine-4-carbaldehyde

• ChemBase ID: 800774
• Molecular Formular: C13H18BNO3
• Molecular Mass: 247.09792
• Monoisotopic Mass: 247.13797384
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1nccc(c1)C=O
• Canonical SMILES: O=Cc1ccnc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)8-11-7-10(9-16)5-6-15-11/h5-7,9H,8H2,1-4H3
• InChIKey: JHWUXURJGJFULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine-4-carbaldehyde
• Synonyms: 2-(4-FORMYLPYRIDIN-2-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.498441
• LogD (pH = 7.4): 2.4991903
• Log P: 2.4992
• Molar Refractivity: 64.453 cm^3
• Polarizability: 26.854918 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%