CAS No.: 172883-97-5 — 4-Fluorotropacocaine (Pseudotropine 4-Fluorobenzoate)

1. Primary Information

English name:	4-Fluorotropacocaine
CAS No.:	172883-97-5
Molecular formula:	C₁₅H₁₈FNO₂
Molecular weight:	263.31 g/mol
SMILES:	CN1C2CCC1CC(C2)OC(=O)C3=CC=C(C=C3)F
Structural class:
Other identifiers:	3-(4-fluorobenzoyloxy)tropane 3-pseudotropyl 4-fluorobenzoate 3beta-(4-fluorobenzoyloxy)tropane 3beta-FBT fluorotropacocaine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	-	4080	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 37 39 0 1 0 0 0 0 0999 V2000 6.2065 1.0090 0.1492 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 0.1466 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 -2.0741 -0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8328 1.0256 0.4883 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.2588 1.1136 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5967 0.7685 -0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0674 -1.3220 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 -0.6394 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -0.3108 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 0.8223 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -0.2090 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2104 1.4192 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -0.8877 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -0.3860 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 -1.2862 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 0.9854 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 -0.8153 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 1.4565 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9477 0.5561 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -0.3518 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 1.5134 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 -1.5997 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -2.2385 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 -1.1920 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 -0.5911 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 0.5010 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -1.2397 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 0.6569 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 1.8310 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.1786 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4383 2.3699 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3378 1.5868 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9574 0.6850 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -2.3583 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 1.7215 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 -1.5158 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 2.5240 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-fluorobenzoate

4.2 InChI

InChI=1S/C15H18FNO2/c1-17-12-6-7-13(17)9-14(8-12)19-15(18)10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3/t12-,13+,14?

4.3 InChIKey

YXDFSLSXLYAAPF-PBWFPOADSA-N

4.4 Canonical SMILES

CN1C2CCC1CC(C2)OC(=O)C3=CC=C(C=C3)F

4.5 Isomeric SMILES

CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC=C(C=C3)F

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)