5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methoxypyridine

• ChemBase ID: 309633
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B1(c2cnc(cc2)OC)OCC(CO1)(C)C
• Canonical SMILES: COc1ccc(cn1)B1OCC(CO1)(C)C
• InChI: InChI=1S/C11H16BNO3/c1-11(2)7-15-12(16-8-11)9-4-5-10(14-3)13-6-9/h4-6H,7-8H2,1-3H3
• InChIKey: SLCUIRTVNNRLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methoxypyridine
• IUPAC Traditional name: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methoxypyridine
• Synonyms: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methoxypyridine

Database IDs

• CAS Number: 1022094-44-5
• MDL Number: MFCD06801680

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2117302
• LogD (pH = 7.4): 3.2117991
• Log P: 3.2118
• Molar Refractivity: 55.8436 cm^3
• Polarizability: 23.784351 Å^3
• Polar Surface Area: 40.58 Å^2

PROPERTIES

Product Information

• Purity: 98%