4-methyl-3-nitro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

• ChemBase ID: 298979
• Molecular Formular: C16H19BN2O4
• Molecular Mass: 314.14406
• Monoisotopic Mass: 314.1437875
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc2c(c1)c(c(cn2)[N+](=O)[O-])C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)c(C)c(cn2)[N+](=O)[O-]
• InChI: InChI=1S/C16H19BN2O4/c1-10-12-8-11(17-22-15(2,3)16(4,5)23-17)6-7-13(12)18-9-14(10)19(20)21/h6-9H,1-5H3
• InChIKey: ZSKSAONDUWXBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• IUPAC Traditional name: 4-methyl-3-nitro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• Synonyms: 4-Methyl-3-nitroquinoline-6-boronic acid pinacol ester; 4-甲基-3-硝基喹啉-6-硼酸频哪酯

Database IDs

• MDL Number: MFCD18383954
• PubChem SID: 180684510
• PubChem CID: 58412501

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4105806
• LogD (pH = 7.4): 4.4105997
• Log P: 4.4106
• Molar Refractivity: 82.0003 cm^3
• Polarizability: 34.239597 Å^3
• Polar Surface Area: 77.17 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%