3-nitro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-ol

• ChemBase ID: 298817
• Molecular Formular: C15H17BN2O5
• Molecular Mass: 316.11688
• Monoisotopic Mass: 316.12305205
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc2c(c1)c(c(cn2)[N+](=O)[O-])O
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)c(O)c(cn2)[N+](=O)[O-]
• InChI: InChI=1S/C15H17BN2O5/c1-14(2)15(3,4)23-16(22-14)9-5-6-11-10(7-9)13(19)12(8-17-11)18(20)21/h5-8H,1-4H3,(H,17,19)
• InChIKey: COQSMUGSXZPXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-ol
• IUPAC Traditional name: 3-nitro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-ol
• Synonyms: 3-Nitro-4-quinolinol-6-boronic acid pinacol ester; 4-Hydroxy-3-nitroquinoline-6-boronic acid pinacol ester; 4-羟基-3-硝基喹啉-6-硼酸频哪酯

Database IDs

• MDL Number: MFCD18383953
• PubChem SID: 180684348
• PubChem CID: 58412415

CALCULATED PROPERTIES

• Acid pKa: 6.699017
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6336422
• LogD (pH = 7.4): 2.9702406
• Log P: 3.659
• Molar Refractivity: 78.94 cm^3
• Polarizability: 33.09336 Å^3
• Polar Surface Area: 97.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 96%