2-methoxy-3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 298978
• Molecular Formular: C12H17BN2O5
• Molecular Mass: 280.08478
• Monoisotopic Mass: 280.12305205
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ncc(cc1[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BN2O5/c1-11(2)12(3,4)20-13(19-11)8-6-9(15(16)17)10(18-5)14-7-8/h6-7H,1-5H3
• InChIKey: XWXOPFXUTOQOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-methoxy-3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Methoxy-3-nitropyridine-5-boronic acid pinacol ester; 2-甲氧基-3-硝基吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 1083168-94-8
• MDL Number: MFCD12923397
• PubChem SID: 180684509
• PubChem CID: 57416495

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.988
• LogD (pH = 7.4): 2.988
• Log P: 2.988
• Molar Refractivity: 66.6534 cm^3
• Polarizability: 27.563873 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 96%