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

• ChemBase ID: 796939
• Molecular Formular: C14H22BNO4
• Molecular Mass: 279.13978
• Monoisotopic Mass: 279.16418859
• SMILES: n1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)C(OC)OC
• Canonical SMILES: COC(c1cncc(c1)B1OC(C(O1)(C)C)(C)C)OC
• InChI: InChI=1S/C14H22BNO4/c1-13(2)14(3,4)20-15(19-13)11-7-10(8-16-9-11)12(17-5)18-6/h7-9,12H,1-6H3
• InChIKey: DNKBTWPHJANTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1356110-05-8

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5021634
• LogD (pH = 7.4): 2.504273
• Log P: 2.5043
• Molar Refractivity: 70.9044 cm^3
• Polarizability: 30.007875 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%