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

• ChemBase ID: 802070
• Molecular Formular: C11H15BN2O4
• Molecular Mass: 250.0588
• Monoisotopic Mass: 250.11248737
• SMILES: n1c(cc(cc1)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1nccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H15BN2O4/c1-10(2)11(3,4)18-12(17-10)9-7-8(14(15)16)5-6-13-9/h5-7H,1-4H3
• InChIKey: CEXGDOMBKZFJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2407
• LogD (pH = 7.4): 3.2407
• Log P: 3.2407
• Molar Refractivity: 60.1902 cm^3
• Polarizability: 25.01368 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%