CAS No.: 4812-40-2 — 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole (羟基甲硝唑)

1. Primary Information

English name:	1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole
CAS No.:	4812-40-2
Molecular formula:	C₆H₉N₃O₄
Molecular weight:	187.15 g/mol
SMILES:	C1=C(N(C(=N1)CO)CCO)[N+](=O)[O-]
Structural class:
Other identifiers:	1-(2-hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole 2-(hydroxymethyl)-5-nitro-1H-imidazole-1-ethanol 2-hydroxymethylmetronidazole 2-hydroxymetronidazole 20396 RP

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methanol	152	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	832	2-8℃	in stock	-
Kehua Intelligence	10mg	98%	1200	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 22 0 0 0 0 0 0 0999 V2000 0.6574 3.6418 0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 -0.3306 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 -1.8247 0.1516 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6178 0.2939 -0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 0.0615 -0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -1.7109 0.2575 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -0.8261 -0.0753 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1833 1.4215 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -0.4360 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 -0.9614 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 2.3146 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 0.4010 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 -2.0445 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 1.4644 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 1.8227 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 2.3390 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 1.9689 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 1.2385 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 0.7954 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 -3.0502 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 3.9532 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 0.2905 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M CHG 2 3 -1 7 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethanol

4.2 InChI

InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2

4.3 InChIKey

AEHPOYAOLCAMIU-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=C(N(C(=N1)CO)CCO)[N+](=O)[O-]

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)