2-(oxan-4-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 69214
• Molecular Formular: C16H24BNO4
• Molecular Mass: 305.17706
• Monoisotopic Mass: 305.17983865
• SMILES: c1(ccc(cn1)B1OC(C(O1)(C)C)(C)C)OC1CCOCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)OC1CCOCC1
• InChI: InChI=1S/C16H24BNO4/c1-15(2)16(3,4)22-17(21-15)12-5-6-14(18-11-12)20-13-7-9-19-10-8-13/h5-6,11,13H,7-10H2,1-4H3
• InChIKey: KGCJDMWHIVJQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-(oxan-4-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-(tetrahydropyran-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-(Tetrahydropyran-4-yloxy)-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine; 2-(Tetrahydro-2H-pyran-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(Tetrahydro-2H-pyran-4-yloxy)pyridine-3-boronic acid, pinacol ester

Database IDs

• CAS Number: 910036-98-5
• MDL Number: MFCD09702390
• PubChem SID: 162034943
• PubChem CID: 24229583

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8665419
• LogD (pH = 7.4): 2.8665993
• Log P: 2.8666
• Molar Refractivity: 78.8084 cm^3
• Polarizability: 32.958958 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-113.5°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%