[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-4-yl]methanol

• ChemBase ID: 806229
• Molecular Formular: C12H18BNO3
• Molecular Mass: 235.08722
• Monoisotopic Mass: 235.13797384
• SMILES: CC1(C)OB(OC1(C)C)c1nccc(c1)CO
• Canonical SMILES: OCc1ccnc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)10-7-9(8-15)5-6-14-10/h5-7,15H,8H2,1-4H3
• InChIKey: XRNACWCXHJXFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-4-yl]methanol
• IUPAC Traditional name: [2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-4-yl]methanol
• Synonyms: 4-(HYDROXYMETHYL)PYRIDINE-2-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1264162-23-3

CALCULATED PROPERTIES

• Acid pKa: 14.643575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4517002
• LogD (pH = 7.4): 2.4517987
• Log P: 2.4518
• Molar Refractivity: 60.6856 cm^3
• Polarizability: 25.561905 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%