CAS No.: 40020-01-7 — Pyridafol (哒代谢物)

1. Primary Information

English name:	Pyridafol
CAS No.:	40020-01-7
Molecular formula:	C₁₀H₇ClN₂O
Molecular weight:	206.63 g/mol
SMILES:	C1=CC=C(C=C1)C2=NNC(=CC2=O)Cl
Structural class:
Other identifiers:	3-phenyl-4-hydroxy-6-chloropyridazine CL 9673 CL-9673 CL9673

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	1000µg/ml in methanol	1560	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 21 22 0 0 0 0 0 0 0999 V2000 4.7207 0.4834 -0.1896 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 -2.1385 0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 1.3287 -0.1423 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 1.3029 -0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 0.1613 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 0.1896 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 -0.9762 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 1.2735 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -1.1069 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 -1.0018 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 1.2479 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -1.0509 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 0.1101 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 0.1769 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -1.8410 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 2.1684 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 -1.9502 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 -1.8822 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8573 2.1134 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 0.0913 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 2.1817 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

6-chloro-3-phenyl-1H-pyridazin-4-one

4.2 InChI

InChI=1S/C10H7ClN2O/c11-9-6-8(14)10(13-12-9)7-4-2-1-3-5-7/h1-6H,(H,12,14)

4.3 InChIKey

ZUSHSDOEVHPTCU-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C2=NNC(=CC2=O)Cl

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)