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

• ChemBase ID: 88298
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: n1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)O
• Canonical SMILES: Oc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H16BNO3/c1-10(2)11(3,4)16-12(15-10)8-5-6-13-9(14)7-8/h5-7H,1-4H3,(H,13,14)
• InChIKey: UQTTXNHBLCIRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-ol
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-ol
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-ol; 2-Hydroxypyridine-4-boronic acid, pinacol ester

Database IDs

• PubChem SID: 162104578
• PubChem CID: 45786003

CALCULATED PROPERTIES

• Acid pKa: 10.601224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0026956
• LogD (pH = 7.4): 3.0024395
• Log P: 3.0027
• Molar Refractivity: 55.8506 cm^3
• Polarizability: 23.71417 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon