2-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 83826
• Molecular Formular: C12H18BNO2
• Molecular Mass: 219.08782
• Monoisotopic Mass: 219.14305922
• SMILES: n1c(c(ccc1)B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccnc1C
• InChI: InChI=1S/C12H18BNO2/c1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3
• InChIKey: WXPRMDIXTKNFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Methylpyridine-3-boronic acid, pinacol ester

Database IDs

• CAS Number: 1012084-56-8
• MDL Number: MFCD08669594
• PubChem SID: 162070943
• PubChem CID: 16414271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6885252
• LogD (pH = 7.4): 2.758133
• Log P: 2.7591
• Molar Refractivity: 58.1477 cm^3
• Polarizability: 24.868193 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant