1-Benzylquinolinium chlorideCAS#：15619-48-4; ChemWhat Code: 1411390
Identification
| Product Name | 1-Benzylquinolinium chloride |
| IUPAC Name | 1-benzylquinolin-1-ium;chloride |
| Molecular Structure |  |
| CAS Registry Number | 15619-48-4 |
| EINECS Number | 239-695-2 |
| MDL Number | MFCD03939541 |
| Beilstein Registry Number | |
| Synonyms | 1-Benzylquinolinium chloride 15619-48-4 1-benzylquinolin-1-ium chloride Benzylquinolinium chloride N-Benzylquinolinium chloride Quinolinium, 1-(phenylmethyl)-, chloride Quinolinium, 1-(phenylmethyl)-, chloride (1:1) 1-(Benzyl)quinolinium chloride 1-benzylquinolin-1-ium;chloride Quinolinium, 1-benzyl-, chloride Quinoline-N-benzyl chloride quaternary AI3-51333 DTXSID8044593 NSC-190376 1-benzylquinolin-1-ium,chloride EINECS 239-695-2 NSC 190376 1-benzylquinoliniumchloride 1-benzylquinolin-1-iumchloride SCHEMBL1071121 CHEMBL3184319 DTXCID6024593 9P729Y93KA Tox21_302628 NSC190376 AKOS016373521 SB70509 NCGC00256768-01 LS-14470 CAS-15619-48-4 FT-0607413 W-1104131-Benzylquinolinium chloride 15619-48-4 1-benzylquinolin-1-ium chloride Benzylquinolinium chloride N-Benzylquinolinium chloride Quinolinium, 1-(phenylmethyl)-, chloride Quinolinium, 1-(phenylmethyl)-, chloride (1:1) 1-(Benzyl)quinolinium chloride 1-benzylquinolin-1-ium;chloride Quinolinium, 1-benzyl-, chloride Quinoline-N-benzyl chloride quaternary AI3-51333 DTXSID8044593 NSC-190376 1-benzylquinolin-1-ium,chloride EINECS 239-695-2 NSC 190376 1-benzylquinoliniumchloride 1-benzylquinolin-1-iumchloride SCHEMBL1071121 CHEMBL3184319 DTXCID6024593 9P729Y93KA Tox21_302628 NSC190376 AKOS016373521 SB70509 NCGC00256768-01 LS-14470 CAS-15619-48-4 FT-0607413 W-110413 |
| Molecular Formula | C16H14ClN |
| Molecular Weight | 255.74 |
| InChI | InChI=1S/C16H14N.ClH/c1-2-7-14(8-3-1)13-17-12-6-10-15-9-4-5-11-16(15)17;/h1-12H,13H2;1H/q+1;/p-1 |
| InChI Key | GFEJZIULYONCQB-UHFFFAOYSA-M |
| Canonical SMILES | C1=CC=C(C=C1)C[N+]2=CC=CC3=CC=CC=C32.[Cl-] |
Physical Data
| Appearance | Pink and brown powder |
| Melting Point, °C | Solvent (Melting Point) |
| 170 | |
| 65 | H2O |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | water-d2 | 400 | |
| Chemical shifts | 13C | chloroform-d1 | 101 |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 1-benzylquinolinium-chloridecas-15619-48-4
| Conditions | Yield |
| With sodium hydroxide In ethyl acetate at 80℃ | 70 % |
| Experimental Procedure General procedure: Halogenated quinolinium/pyridinium salts 1 (0.20 mmol, 1 equiv), sulfonyl azides 2 (0.24 mmol, 1.2 equiv), and NaOH (0.6 mmol, 3 equiv) were added to a 35-mL tube in EA (2 mL), and then the mixture was stirred at 80 °C for 7 h under air atmosphere. After complete conversion of the substrate (monitored by TLC), 20 mL of H2O was added, and the reaction mixture was extracted with EA (20 + 10 mL), washed with water (30 mL) and brine (30 mL), dried over Na2SO4 and concentrated under reduced pressure. Then the solution was filtered by flash chromatography (petroleum ether/ethyl acetate 10:1). The filtrate was evaporated by rotary evaporator, and the residue was purified by silica gel column chromatography to give the desired product 3. |
Safety and Hazards
No data available
Other Data
| Transportation | Under the room temperature;sealed. |
| HS Code | |
| Storage | Under the room temperature；sealed. |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 255.747 |
| logP | 5.807 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 3.88 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Quantitative Results | ||
| 1 of 3 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | The Oxidation of 1-Alkyl(aryl)quinolinium Chlorides with Rabbit Liver Aldehyde Oxidase | |
| 2 of 3 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Structure of a novel Benzyl Quinolinium Chloride derivative and its effective corrosion inhibition in 15 wt.% hydrochloric acid | |
| 3 of 3 | Comment (Pharmacological Data) | physiological behaviour discussed |
| Reference | Indolizine quaternary ammonium salt inhibitors, part III: Insights into the highly effective low-toxicity acid corrosion inhibitor-synthesis and protection performance |
| Use Pattern |
| 1-Benzylquinolinium chlorideCAS#：15619-48-4 is an intermediate. |
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