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

• ChemBase ID: 802080
• Molecular Formular: C13H18BNO4
• Molecular Mass: 263.09732
• Monoisotopic Mass: 263.13288846
• SMILES: O(C(=O)c1cccnc1B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: COC(=O)c1cccnc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)10-9(11(16)17-5)7-6-8-15-10/h6-8H,1-5H3
• InChIKey: RMHCUTRHJUFRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• Synonyms: METHYL 2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)NICOTINATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.434696
• LogD (pH = 7.4): 3.4347
• Log P: 3.4347
• Molar Refractivity: 65.895 cm^3
• Polarizability: 27.546022 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%