CAS No.: 51411-04-2 — Alrestatin (Alrestatin)

1. Primary Information

English name:	Alrestatin
CAS No.:	51411-04-2
Molecular formula:	C₁₄H₉NO₄
Molecular weight:	255.22 g/mol
SMILES:	C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)O
Structural class:
Other identifiers:	alrestatin alrestatin, sodium salt AY 22,284

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	99%	368	RT	in stock	-
Kehua Intelligence	10mg	99%	640	RT	in stock	-
Kehua Intelligence	50mg	99%	1800	RT	in stock	-
Kehua Intelligence	100mg	99%	3040	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 30 0 0 0 0 0 0 0999 V2000 1.3433 2.3511 -0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -2.3147 -0.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 -0.4986 0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 0.6017 1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 0.0168 -0.5263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 -0.0191 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.2155 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 -1.2362 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 -0.0373 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 1.2594 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 -1.2415 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 2.4157 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -2.4545 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 0.0340 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 1.1735 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -1.2660 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 2.3911 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 -2.4658 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6269 0.0749 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 3.3789 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -3.4043 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 0.9150 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -0.8688 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 1.1791 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4644 -1.2996 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 3.3221 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -3.4108 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 -0.4470 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 4 19 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid

4.2 InChI

InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)

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)