CAS No.: 72702-95-5 — Ponalrestat (STATIL)

1. Primary Information

English name:	Ponalrestat
CAS No.:	72702-95-5
Molecular formula:	C₁₇H₁₂BRFN₂O₃
Molecular weight:	391.2 g/mol
SMILES:	C1=CC=C2C(=C1)C(=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O
Structural class:
Other identifiers:	3-(4-bromo-2-fluorobenzyl)-3,4-dihydro-4-oxo-3H-phthalazin-1-ylacetic acid ICI 128436 ICI-128436 ponalrestat Statil

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	2mg	98%	153	RT	in stock	-
Kehua Intelligence	5mg	98%	204	RT	in stock	-
Kehua Intelligence	10mg	98%	288	RT	in stock	-
Kehua Intelligence	25mg	98%	512	RT	in stock	-
Kehua Intelligence	50mg	98%	640	RT	in stock	-
Kehua Intelligence	100mg	98%	1200	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 38 0 0 0 0 0 0 0999 V2000 -5.8568 -0.2742 -2.2270 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 -1.8035 1.3346 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 2.8959 0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 -4.2782 -0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -2.6704 -1.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 0.6629 1.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 -0.5870 1.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 0.2633 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 1.5378 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 0.7700 1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 -0.7927 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 1.7656 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 0.5137 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 -2.1957 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 0.0294 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 2.5901 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 1.0791 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 2.3569 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 -0.7793 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 1.5749 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -1.0147 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 1.3396 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -3.0284 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 0.0449 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 1.7739 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 0.0741 2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8515 -2.6735 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -2.1950 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -0.9501 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 3.5939 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 0.8988 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 3.1713 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 2.5888 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2813 -2.0296 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 2.1764 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 -4.8564 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 3 12 2 0 0 0 0 4 23 1 0 0 0 0 4 36 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 24 2 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid

4.2 InChI

InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)

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)