CAS No.: 89-25-8 — Edaravone (1-苯基-3-甲基-5-吡唑酮)

1. Primary Information

English name:	Edaravone
CAS No.:	89-25-8
Molecular formula:	C₁₀H₁₀N₂O
Molecular weight:	174.20 g/mol
SMILES:	CC1=NN(C(=O)C1)C2=CC=CC=C2
Structural class:
Other identifiers:	1 Phenyl 3 methyl 5 pyrazolone 1-phenyl-3-methyl-5-pyrazolone 3 Methyl 1 phenyl 2 pyrazolin 5 one 3-methyl-1-phenyl-2-pyrazolin-5-one edarabone

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	176	2-8℃	in stock	-
Kehua Intelligence	25g	AR，99%	20	2-8℃	in stock	-
Kehua Intelligence	100g	AR，99%	44	2-8℃	in stock	-
Kehua Intelligence	500g	AR，99%	152	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 24 0 0 0 0 0 0 0999 V2000 0.7891 -2.3365 -0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -0.0063 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 1.0648 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -0.8635 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 0.6070 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -1.2221 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 0.1055 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 1.4448 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 -0.9648 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 1.2899 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 -0.8523 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 1.4023 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 0.3312 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -1.0741 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 -1.3686 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 1.0838 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 2.4899 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 1.3707 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 -1.8881 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 2.1364 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 -1.6821 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 2.3234 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 0.4196 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-methyl-2-phenyl-4H-pyrazol-3-one

4.2 InChI

InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

4.3 InChIKey

QELUYTUMUWHWMC-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=NN(C(=O)C1)C2=CC=CC=C2

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)