CAS No.: 443-48-1 — Metronidazole (甲硝唑)

1. Primary Information

English name:	Metronidazole
CAS No.:	443-48-1
Molecular formula:	C₆H₉N₃O₃
Molecular weight:	171.15 g/mol
SMILES:	CC1=NC=C(N1CCO)[N+](=O)[O-]
Structural class:
Other identifiers:	2 Methyl 5 nitroimidazole 1 ethanol 2-Methyl-5-nitroimidazole-1-ethanol Bayer 5360 Clont Danizol

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	80	Buy now	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	152	Buy now	-20℃	in stock	-
Kehua Intelligence	5g	试剂级，98%	24	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	试剂级，98%	36	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	试剂级，98%	80	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	试剂级，98%	312	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 21 21 0 0 0 0 0 0 0999 V2000 3.2301 1.6554 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 1.6655 -0.1573 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6054 2.2340 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 -0.4284 0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -2.2460 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 1.3468 0.0717 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3441 0.3929 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -1.7861 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 0.0050 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 0.8894 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 -1.1345 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 -2.5939 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 1.1799 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -0.2261 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 0.0557 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 1.5152 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 -1.2180 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -3.6397 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 -2.2422 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -2.5712 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 2.4065 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 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 12 20 1 0 0 0 0 M CHG 2 2 -1 6 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(2-methyl-5-nitroimidazol-1-yl)ethanol

4.2 InChI

InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3

4.3 InChIKey

VAOCPAMSLUNLGC-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=NC=C(N1CCO)[N+](=O)[O-]

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.76007 -0.278768 0 0
M  V30 2 C 0.809017 -0.587785 0 0
M  V30 3 N 0.5 -1.53884 0 0
M  V30 4 C -0.5 -1.53884 0 0
M  V30 5 C -0.809017 -0.587785 0 0
M  V30 6 N 0 -0 0 0
M  V30 7 C -4.44089e-16 1 0 0
M  V30 8 C 0.866025 1.5 0 0
M  V30 9 O 1.73205 1 0 0
M  V30 10 N -1.76007 -0.278768 0 0 CHG=1
M  V30 11 O -1.96799 0.699379 0 0
M  V30 12 O -2.50322 -0.947899 0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 5 10
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 2 10 11
M  V30 12 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END

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)