CAS No.: 31431-43-3 — Ciclobendazole (环苯达唑)

1. Primary Information

English name:	Ciclobendazole
CAS No.:	31431-43-3
Molecular formula:	C₁₃H₁₃N₃O₃
Molecular weight:	259.26 g/mol
SMILES:	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3CC3
Structural class:
Other identifiers:	ciclobendazole methyl 5-cyclopropylcarbonyl-2-benzimidazolecarbamate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	-	6080	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 34 0 0 0 0 0 0 0999 V2000 -4.0693 1.7918 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 0.6440 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 -1.3304 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 1.3113 -0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 -0.8489 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 0.7290 -0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 -0.4135 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3382 -1.0786 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 -0.0558 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 0.5976 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 0.1726 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 1.1342 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 -1.1862 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 0.6678 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 -0.6792 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -1.6315 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 0.3634 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 -0.1105 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9703 -0.0770 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8516 -0.9852 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6399 -2.1166 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 -0.8045 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3365 0.8906 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0626 -0.4094 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 2.1943 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -1.9438 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 -2.6894 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 2.3086 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 1.7244 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0822 -0.6117 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7854 0.6456 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0166 -0.7707 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 18 2 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 28 1 0 0 0 0 5 15 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate

4.2 InChI

InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)

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)