CAS No.: 22994-85-0 — Benznidazole (苄哒唑)

1. Primary Information

English name:	Benznidazole
CAS No.:	22994-85-0
Molecular formula:	C₁₂H₁₂N₄O₃
Molecular weight:	260.25 g/mol
SMILES:	C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]
Structural class:
Other identifiers:	2-nitroimidazole benznidazole benznidazole benzonidazole Radanil Ro 7-1051

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	HPLC≥98%	480	RT	in stock	-
Kehua Intelligence	5mg	95%	166	RT	in stock	-
Kehua Intelligence	25mg	95%	268	RT	in stock	-
Kehua Intelligence	100mg	95%	576	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 32 0 0 0 0 0 0 0999 V2000 0.3274 -1.8957 -0.9419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 2.8575 0.8236 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6654 1.4231 0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -0.6047 0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 -1.6118 1.0755 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 1.0137 -0.7951 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8702 1.7045 0.5755 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5877 -1.2773 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -1.9123 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 -1.6289 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -0.6973 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 0.7341 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 -1.2297 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6088 0.0521 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 -0.3104 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -0.2062 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 1.1882 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 0.8259 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 1.5753 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 -2.2144 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -0.6688 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 -2.3803 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 -2.6627 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 -1.3682 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 -2.3033 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 -0.2376 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -0.8856 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 -0.2858 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8842 1.7722 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 1.1270 -2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6947 2.4600 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M CHG 2 2 -1 7 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

N-benzyl-2-(2-nitroimidazol-1-yl)acetamide

4.2 InChI

InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)

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)