1-Benzylquinolinium chlorideCAS#：15619-48-4; 凯望编码 (ChemWhat Code): 1411390

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名1-Benzylquinolinium chloride
IUPAC Name1-benzylquinolin-1-ium;chloride  
分子结构Structure of 1-Benzylquinolinium chlorideCAS 15619-48-4
CAS编号 15619-48-4
EINECS Number239-695-2
MDL NumberMFCD03939541
Beilstein Registry Number
别名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
分子式C16H14ClN
分子量255.74
InChIInChI=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 KeyGFEJZIULYONCQB-UHFFFAOYSA-M  
Canonical SMILESC1=CC=C(C=C1)C[N+]2=CC=CC3=CC=CC=C32.[Cl-]  

Physical Data

AppearancePink and brown powder
Melting Point, °C Solvent (Melting Point)
170
65H2O

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hwater-d2400
Chemical shifts13Cchloroform-d1101

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1-benzylquinolinium-chloridecas-15619-48-4

ConditionsYield
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

TransportationUnder the room temperature;sealed.
HS Code
StorageUnder the room temperature；sealed.
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
分子量255.747
logP5.807
HBA0
HBD0
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)3.88
Rotatable Bond (RotB)2
Matching Veber Rules2
Quantitative Results
1 of 3Comment (Pharmacological Data)Bioactivities present
ReferenceThe Oxidation of 1-Alkyl(aryl)quinolinium Chlorides with Rabbit Liver Aldehyde Oxidase
2 of 3Comment (Pharmacological Data)Bioactivities present
ReferenceStructure of a novel Benzyl Quinolinium Chloride derivative and its effective corrosion inhibition in 15 wt.% hydrochloric acid
3 of 3Comment (Pharmacological Data)physiological behaviour discussed
ReferenceIndolizine 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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