CAS No.: 19387-91-8 — Tinidazole (替硝唑)

1. Primary Information

English name:	Tinidazole
CAS No.:	19387-91-8
Molecular formula:	C₈H₁₃N₃O₄S
Molecular weight:	247.27 g/mol
SMILES:	CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C
Structural class:
Other identifiers:	Bioshik CP 12,574 CP 12574 CP-12,574 CP-12574

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	201	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%(HPLC)	64	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%(HPLC)	160	2-8℃	in stock	-
Kehua Intelligence	500g	≥98%(HPLC)	512	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 29 0 0 0 0 0 0 0999 V2000 2.7258 -0.0270 0.2587 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 1.2555 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -1.2540 0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 2.6815 -0.2685 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8054 2.2192 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 -0.5096 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 -1.5580 -0.4665 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 1.8406 0.0412 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0882 -0.2079 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -0.3160 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 0.0740 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -1.7098 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 0.4731 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 0.2349 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -0.1995 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 -2.9970 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -1.1024 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 0.6570 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 -1.1965 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 0.4926 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 -0.8431 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 0.9291 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7865 0.2950 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3658 1.1462 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -0.6117 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 0.2189 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -3.0479 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 -3.1558 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 -3.8267 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M CHG 2 4 -1 8 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole

4.2 InChI

InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3

4.3 InChIKey

HJLSLZFTEKNLFI-UHFFFAOYSA-N

4.4 Canonical SMILES

CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C

4.5 Isomeric SMILES

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)