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

• ChemBase ID: 297443
• Molecular Formular: C14H22BNO3
• Molecular Mass: 263.14038
• Monoisotopic Mass: 263.16927397
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1)OC(C)C
• Canonical SMILES: CC(Oc1ccc(cn1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H22BNO3/c1-10(2)17-12-8-7-11(9-16-12)15-18-13(3,4)14(5,6)19-15/h7-10H,1-6H3
• InChIKey: WCAIJTJWLUYXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-isopropoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Isopropoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Isopropoxypyridine-5-boronic acid pinacol ester; 2-ISOPROPOXY-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDINE; 2-异丙氧基吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 871839-91-7
• MDL Number: MFCD07368871
• PubChem SID: 180682974
• PubChem CID: 24208798

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7899408
• LogD (pH = 7.4): 3.7899992
• Log P: 3.79
• Molar Refractivity: 69.5003 cm^3
• Polarizability: 29.305313 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%