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

• ChemBase ID: 289794
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: CC1(C)OB(OC1(C)C)c1cncc(O)c1
• Canonical SMILES: Oc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H16BNO3/c1-10(2)11(3,4)16-12(15-10)8-5-9(14)7-13-6-8/h5-7,14H,1-4H3
• InChIKey: YFHUGWJAGOEACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171891-35-2
• MDL Number: MFCD11878279
• PubChem SID: 180675325
• PubChem CID: 59535215

CALCULATED PROPERTIES

• Acid pKa: 8.031397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2916641
• LogD (pH = 7.4): 2.2173853
• Log P: 2.3041
• Molar Refractivity: 55.5371 cm^3
• Polarizability: 23.711021 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%