CAS No.: 56995-20-1 — Flupirtine (Flupirtine-d5)

1. Primary Information

English name:	Flupirtine
CAS No.:	56995-20-1
Molecular formula:	C₁₅H₁₇FN₄O₂
Molecular weight:	304.32 g/mol
SMILES:	CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N
Structural class:
Other identifiers:	D 9998 D-9998 ethyl 2-amino-6-((p-fluorobenzyl)amino)-3-pyridinecarbamate flupirtin maleate flupirtine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	98%	4080	2-8℃	in stock	-
Kehua Intelligence	10mg	98%	398	2-8℃	in stock	-
Kehua Intelligence	50mg	98%	870	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 39 40 0 0 0 0 0 0 0999 V2000 7.9692 -0.0927 -0.0896 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0532 0.0999 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4790 1.7582 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 -0.4436 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -1.6784 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 -0.5103 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 -2.8994 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 0.8028 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 0.5655 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 -0.4768 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -0.4939 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 0.7383 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -1.6549 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 0.4081 1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 0.5007 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 0.7216 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 0.1860 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 0.2787 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 0.1214 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7663 0.5677 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0840 1.0943 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4325 0.4070 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 1.3709 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1486 1.4360 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1466 -1.3303 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 1.7062 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 1.6883 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 0.4543 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 0.6192 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5481 0.0628 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 0.2275 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 -1.4261 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8246 -3.7245 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 -2.9788 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 1.7031 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9770 1.7360 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2448 1.1391 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5263 -0.2208 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5469 -0.2530 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate

4.2 InChI

InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)

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)

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)