CAS No.: 76963-41-2 — Nizax (尼扎替丁)

1. Primary Information

English name:	Nizax
CAS No.:	76963-41-2
Molecular formula:	C₁₂H₂₁N₅O₂S₂
Molecular weight:	331.5 g/mol
SMILES:	CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Structural class:
Other identifiers:	Axid LY 139037 LY-139037 LY139037 N-(2-(((2-((Dimethylamino)methyl)-4-thiazolyl)methyl)thio)ethyl)-N'-methyl-2-nitro-1,1-ethenediamine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥99%	80	2-8℃	in stock	-
Kehua Intelligence	1g	≥98%	32	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	80	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%	224	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%	880	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 42 42 0 0 0 0 0 0 0999 V2000 0.2984 -2.2630 1.1070 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -1.2239 -0.2744 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 2.3178 -1.1210 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0777 0.9005 -1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 2.1664 0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 -0.3161 -0.7176 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -1.0113 0.7361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 1.0570 1.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9024 1.1754 -1.1490 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3264 1.4060 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 0.0301 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 -3.0761 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -1.6720 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -2.2936 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -2.1383 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 -2.3341 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 2.6687 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 3.2656 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 0.0328 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 0.0954 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 1.2127 2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 1.9218 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.3437 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -3.4195 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -3.9656 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 -2.7048 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -1.7947 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.7473 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 -3.3305 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7862 -3.3819 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -0.9487 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 3.2295 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 3.3322 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 1.8513 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 3.9621 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 3.8287 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3293 2.8848 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 1.7917 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 -0.6348 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 0.3677 3.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 2.1271 3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 1.2882 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 31 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 38 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M CHG 2 3 -1 9 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine

4.2 InChI

InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+

4.3 InChIKey

SGXXNSQHWDMGGP-IZZDOVSWSA-N

4.4 Canonical SMILES

CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C

4.5 Isomeric SMILES

CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C

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)