4-methoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 802069
• Molecular Formular: C12H18BNO3
• Molecular Mass: 235.08722
• Monoisotopic Mass: 235.13797384
• SMILES: n1c(cc(cc1)OC)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: COc1ccnc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)10-8-9(15-5)6-7-14-10/h6-8H,1-5H3
• InChIKey: XJYPQEILMRMOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 4-methoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 4-METHOXY-2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDINE

Database IDs

• CAS Number: 1256358-88-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0313938
• LogD (pH = 7.4): 3.034362
• Log P: 3.0344
• Molar Refractivity: 60.3329 cm^3
• Polarizability: 25.622618 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%