5-Fluoro-NPB-22
The Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
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1. GENERAL INFORMATION
IUPAC Name:
quinolin-8-yl1-(5-fluoropentyl)-1H -indazole-3-carboxylate
CAS#:
1445579-79-2
Synonyms:
5F-NPB-22
DEA Reference Material Collection
Source:
Appearance:
UVmax (nm):
White powder
Not Determined
2. CHEMICAL AND PHYSICAL DATA
2.1 CHEMICAL DATA
Form
Chemical Formula
Molecular Weight
Base
C22H20FN3O2
377
Latest Revision: 12/01/2014
SWGDRUG.org/monographs.htm
Melting Point ( oC)
110.1
Page 1 of 5
5-Fluoro-NPB-22
The Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
3. QUALITATIVE DATA
3.1 NUCLEAR MAGNETIC RESONANCE
Sample Preparation: Dilute analyte to ~10 mg/mL in CDCl3 containing TMS for 0 ppm reference and
dimethylfumarate as quantitative internal standard.
Instrument:
Parameters:
400 MHz NMR spectrometer
Spectral width: at least containing -3 ppm through 13 ppm
Pulse angle: 90o
Delay between pulses: 45 seconds
1
H NMR: 5-fluoro-NPB-22 Lot # RM-140724-02; CDCl3; 400MHz
dimethylfumarate
dimethylfumarate
TMS
CDCl3
1.0
0.5
0
1
9
11
11 4 1
2 11
8
7
6
2
5
4
3
2 2
2
1
0
CDCl3
1
8.900
1
1
8.3
8.2
Latest Revision: 12/01/2014
1
7.75
1
4
7.50
1
2
4.6
SWGDRUG.org/monographs.htm
1
4.5
1
4.4
2
2
2.00
1.75
2
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5-Fluoro-NPB-22
The Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
3.2 GAS CHROMATOGRAPHY/MASS SPECTROMETRY
Sample Preparation: Dilute analyte ~4 mg/mL in chloroform.
Instrument:
Column:
Carrier Gas:
Temperatures:
5
Intensity [x 10 ]
145
233
Agilent gas chromatograph operated in split mode with MS detector
DB-1 MS (or equivalent); 30m x 0.25 mm x 0.25 µm
Helium at 1 mL/min
Injector: 280oC
MSD transfer line: 280oC
MS Source: 230 oC
MS Quad: 150oC
Oven program:
1) 100oC initial temperature for 1.0 min
2) Ramp to 300 oC at 12 oC/min
3) Hold final temperature for 25.0 min
Injection Parameters:
Split Ratio = 25:1, 1 µL injected
MS Parameters:
Mass scan range: 30-550 amu
Threshold: 100
Tune file: stune.u
Acquisition mode: scan
Retention Time:
19.590 min
EI Mass Spectrum: 5-fluoro-NPB-22 Lot # RM-140724-02
2.5
2.0
50
100
Latest Revision: 12/01/2014
150
200
SWGDRUG.org/monographs.htm
300
357
332
302
377
250
275
260
185
171
157
177
213
116
129
69
76
EI+
63
0.5
47
41
1.0
103
89
1.5
350
m/z
Page 3 of 5
5-Fluoro-NPB-22
The Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
3.3 INFRARED SPECTROSCOPY (FTIR)
Insrument:
Scan Parameters:
FTIR with diamond ATR attachment (3 bounce)
Number of scans: 32
Number of background scans: 32
Resolution: 4 cm-1
Sample gain: 8
Aperture: 150
459
471
602
633
737
756
789 775
856
947
976
1007
1086
1066
1111
1151
1201
1173
1236
1367
1246
1427
1466
1497
2870
2947
%Transmittance
FTIR ATR (Diamond, 3 Bounce): 5-fluoro-NPB-22 Lot # RM-140724-02
70
60
1728
50
40
30
20
3000
2000
1500
436
459
471
496
567
575
602
633
644
714
818
737
856
789
775
976
756
30
Wavenumber (cm-1)
879
947
1007 1024
1034
1066
1136
1086
1111
1151
1173
1466
40
1728
50
1201
1236
1246
60
1313
1367
1389
1414
1497
70
2500
1427
%Transmittance
3500
20
1700
1600
1500
Latest Revision: 12/01/2014
1400
1300
1200
1100
1000
SWGDRUG.org/monographs.htm
900
800
700 Wavenumber (cm-1)
Page 4 of 5
5-Fluoro-NPB-22
The Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
4. ADDITIONAL RESOURCES
No resources identified as of 12/01/14.
Latest Revision: 12/01/2014
SWGDRUG.org/monographs.htm
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