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

• ChemBase ID: 796503
• Molecular Formular: C16H26BNO4
• Molecular Mass: 307.19294
• Monoisotopic Mass: 307.19548872
• SMILES: n1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)C(OCC)OCC
• Canonical SMILES: CCOC(c1cncc(c1)B1OC(C(O1)(C)C)(C)C)OCC
• InChI: InChI=1S/C16H26BNO4/c1-7-19-14(20-8-2)12-9-13(11-18-10-12)17-21-15(3,4)16(5,6)22-17/h9-11,14H,7-8H2,1-6H3
• InChIKey: IAPJTCZYMZFFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethoxymethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-(diethoxymethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-(DiethoxyMethyl)-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• CAS Number: 1333319-77-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.187164
• LogD (pH = 7.4): 3.189273
• Log P: 3.1893
• Molar Refractivity: 80.4016 cm^3
• Polarizability: 33.685993 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%