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CAS No.: | 51-59-2 |
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Name: | N-ACETYL-5-AMINOSALICYLIC ACID |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C9H9NO4 |
Molecular Weight: | 195.175 |
Synonyms: | Salicylicacid, 5-acetamido- (8CI);2-Hydroxy-5-(acetylamino)benzoic acid;2-Hydroxy-5-acetamidobenzoic acid;3-Carboxyparacetamol;5-(Acetylamino)salicylic acid;5-Acetamido-2-hydroxybenzoic acid;5-Acetamidosalicylic acid;Acetylmesalazine;N-Acetyl-5-aminosalicylic acid;NSC 54183; |
EINECS: | 200-107-4 |
Density: | 1.462 g/cm3 |
Melting Point: | 228-230 °C |
Boiling Point: | 480.2 °C at 760 mmHg |
Flash Point: | 244.2 °C |
Appearance: | Light-brown cyrstals |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 86.63000 |
LogP: | 1.12180 |
Conditions | Yield |
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With acetic acid In water for 0.5h; Reflux; | 94% |
In water; acetone at 20℃; for 1.33333h; Reflux; | 94% |
With multi-walled carbonnanotubes functionalized with phosphonic acid In neat (no solvent) at 20℃; for 0.333333h; | 90% |
Conditions | Yield |
---|---|
Stage #1: acetamide With thionyl chloride In diethyl ether Stage #2: 5-Aminosalicylic Acid for 0.133333h; Heating; | 84% |
Conditions | Yield |
---|---|
With acetic anhydride In water | 67% |
Multi-step reaction with 2 steps 1: 36 h / 25 °C 2: NaOH / H2O / 2 h / 25 °C View Scheme |
5-acetylamino-2-bromobenzoic acid
recorcinol
A
3-acetylaminobenzoic acid
D
N-Acetyl-5-aminosalicylic acid
Conditions | Yield |
---|---|
With lithium carbonate; copper(II) sulfate In water at 60℃; Reagent/catalyst; Temperature; | A 15% B 48% C 11% D 13% |
Conditions | Yield |
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With tin; acetic acid dann verduennt man mit Wasser und faellt mit Schwefelwasserstoff; | |
With tin; acetic acid |
Conditions | Yield |
---|---|
With sodium hydroxide In water at 25℃; for 2h; Yield given; |
5-nitrosalicylic acid
acetic acid
A
5-Aminosalicylic Acid
B
N-Acetyl-5-aminosalicylic acid
Conditions | Yield |
---|---|
N-Acetyl-5-aminosalicylic acid
Conditions | Yield |
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Multi-step reaction with 2 steps 1.1: 71 percent / Na2S2O4; sodium hydroxide / H2O / 0.01 h / microwave irradiation 2.1: thionyl chloride / diethyl ether 2.2: 84 percent / 0.13 h / Heating View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: hydrosulfite sodium 2: alkali; water View Scheme |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: glacial acetic acid; fuming nitric acid 2: tin; glacial acetic acid View Scheme | |
Multi-step reaction with 2 steps 1: glacial acetic acid; lead nitrate 2: tin; glacial acetic acid View Scheme |
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The Benzoic acid,5-(acetylamino)-2-hydroxy-, with the CAS registry number 51-59-2, is also known as 5-Acetamidosalicylic acid. Its EINECS number is 200-107-4 and its systematic name is 5-(Acetylamino)-2-hydroxybenzoic acid. This chemical's molecular formula is C9H9NO4 and molecular weight is 195.17. What's more, it belongs to the product categories of Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Isotope Labeled Compounds.
Physical properties of Benzoic acid,5-(acetylamino)-2-hydroxy- are: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.54; (4)ACD/LogD (pH 7.4): -1.67; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 49.33 cm3; (15)Molar Volume: 133.4 cm3; (16)Polarizability: 19.55×10-24 cm3; (17)Surface Tension: 71.5 dyne/cm; (18)Density: 1.462 g/cm3; (19)Flash Point: 244.2 °C; (20)Enthalpy of Vaporization: 78.44 kJ/mol; (21)Boiling Point: 480.2 °C at 760 mmHg; (22)Vapour Pressure: 4.96E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)NC1=CC(=C(C=C1)O)C(=O)O
(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)
(3)InChIKey: GEFDRROBUCULOD-UHFFFAOYSA-N