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

• ChemBase ID: 290734
• Molecular Formular: C12H18BNO3
• Molecular Mass: 235.08722
• Monoisotopic Mass: 235.13797384
• SMILES: OCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1
• Canonical SMILES: OCc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-5-6-10(8-15)14-7-9/h5-7,15H,8H2,1-4H3
• InChIKey: XFCRCZYNRQHVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]methanol
• IUPAC Traditional name: [5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]methanol
• Synonyms: (5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)methanol

Database IDs

• CAS Number: 1078575-71-9
• PubChem SID: 180676265
• PubChem CID: 57416503

CALCULATED PROPERTIES

• Acid pKa: 14.101322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8999015
• LogD (pH = 7.4): 1.9034544
• Log P: 1.9035
• Molar Refractivity: 59.8499 cm^3
• Polarizability: 25.55893 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%