CAS No.: 51-59-2 — N-Acetyl-5-aminosalicylic acid (N-Acetyl Mesalazine)

1. Primary Information

English name:	N-Acetyl-5-aminosalicylic acid
CAS No.:	51-59-2
Molecular formula:	C₉H₉NO₄
Molecular weight:	195.17 g/mol
SMILES:	CC(=O)NC1=CC(=C(C=C1)O)C(=O)O
Structural class:
Other identifiers:	5-acetylaminosalicylate N-acetyl-5-aminosalicylic acid N-acetyl-5-aminosalicylic acid, monosodium salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	≥90%	656	2-8℃	in stock	-
Kehua Intelligence	100mg	97%	192	2-8℃	in stock	-
Kehua Intelligence	250mg	97%	320	2-8℃	in stock	-
Kehua Intelligence	1g	97%	720	2-8℃	in stock	-
Kehua Intelligence	5g	97%	2800	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 23 0 0 0 0 0 0 0999 V2000 2.7385 -1.8597 -0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 2.2065 -0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -0.9717 -0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 0.6029 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.7796 0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 0.1209 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 0.1947 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 0.8539 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -1.2713 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5479 -1.1974 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 -1.9304 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 0.2182 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 0.9785 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4963 1.2753 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 1.9382 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 -1.9062 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -3.0155 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 1.7947 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4149 1.8321 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4824 0.8052 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 1.9623 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -2.8159 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 2.7273 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-acetamido-2-hydroxybenzoic acid

4.2 InChI

InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

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)