3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-4-ol

• ChemBase ID: 796281
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: n1cc(c(cc1)O)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnccc1O
• InChI: InChI=1S/C11H16BNO3/c1-10(2)11(3,4)16-12(15-10)8-7-13-6-5-9(8)14/h5-7H,1-4H3,(H,13,14)
• InChIKey: CBTQFHBTLKCIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-4-ol
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-4-ol
• Synonyms: 3-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)pyridin-4-ol

Database IDs

• CAS Number: 1244772-69-7

CALCULATED PROPERTIES

• Acid pKa: 9.017658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3036222
• LogD (pH = 7.4): 2.294229
• Log P: 2.3041
• Molar Refractivity: 55.5371 cm^3
• Polarizability: 23.70924 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%