3-nitro-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine

• ChemBase ID: 800717
• Molecular Formular: C12H17BN2O4
• Molecular Mass: 264.08538
• Monoisotopic Mass: 264.12813743
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cncc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cncc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BN2O4/c1-11(2)12(3,4)19-13(18-11)6-9-5-10(15(16)17)8-14-7-9/h5,7-8H,6H2,1-4H3
• InChIKey: JCWFJHYAEPVKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• IUPAC Traditional name: 3-nitro-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• Synonyms: 2-(5-NITROPYRIDIN-3-YLMETHYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4977992
• LogD (pH = 7.4): 2.4977999
• Log P: 2.4978
• Molar Refractivity: 64.8777 cm^3
• Polarizability: 26.855139 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%