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136450-06-1

136450-06-1 Structure

136450-06-1 Structure
IdentificationBack Directory
[Name]

3''-ACETYL-2''-HYDROXY-4-(4-PHENYLBUTOXY)BENZANILIDE
[CAS]

136450-06-1
[Synonyms]

3''-ACETYL-2''-HYDROXY-4-(4-PHENYLBUTOXY)BENZANILIDE
N-(3-acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamide
3-[4-(4-Phenylbutoxy)benzoylamino]-2-hydroxyacetophenone
3-[4-(4-phenyl-1-butoxy)benzoyl]amino-2-hydroxyacetophenone
Benzamide, N-(3-acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)-
N-(3-acetyl-2-hydroxyphe ny\-a-@- phenylbutoxy)benzamide 136450-06-1
3'-[4-(4-Phenylbutoxy)benzoylamino]-2'-hydroxyacetophenone (Pranlukast)
[EINECS(EC#)]

416-150-9
[Molecular Formula]

C25H25NO4
[MDL Number]

MFCD09835307
[MOL File]

136450-06-1.mol
[Molecular Weight]

403.47
Chemical PropertiesBack Directory
[Boiling point ]

528.0±50.0 °C(Predicted)
[density ]

1.213±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[pka]

9.50±0.40(Predicted)
[Appearance]

Light yellow to yellow Powder
[InChI]

InChI=1S/C25H25NO4/c1-18(27)22-11-7-12-23(24(22)28)26-25(29)20-13-15-21(16-14-20)30-17-6-5-10-19-8-3-2-4-9-19/h2-4,7-9,11-16,28H,5-6,10,17H2,1H3,(H,26,29)
[InChIKey]

NTUBQTVFDLDHRH-UHFFFAOYSA-N
[SMILES]

C(NC1=CC=CC(C(C)=O)=C1O)(=O)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1
Safety DataBack Directory
[Hazard statements ]

H413
[Risk Statements ]

53
[Safety Statements ]

61
Spectrum DetailBack Directory
[Spectrum Detail]

3''-ACETYL-2''-HYDROXY-4-(4-PHENYLBUTOXY)BENZANILIDE(136450-06-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

4-(4-Phenylbutoxy)benzoic acid

30131-16-9

3-Amino-2-hydroxyacetophenone

70977-72-9

3''-ACETYL-2''-HYDROXY-4-(4-PHENYLBUTOXY)BENZANILIDE

136450-06-1

The general procedure for the synthesis of 3-[4-(4-phenylbutoxy)benzoylamino]-2-hydroxyacetophenone from 4-phenylbutoxybenzoic acid and 3-amino-2-hydroxyacetophenone was as follows: first, 270 g of 4-(phenylbutoxy)benzoic acid was mixed with 270 g of thionyl chloride, and the reaction was carried out for 3 hours at 50 °C. Upon completion of the reaction, the unreacted thionyl chloride was recovered by distillation under reduced pressure. Subsequently, the reaction product was dissolved in 270 g of dichloromethane under nitrogen protection and cooled to room temperature. Another 151 g of 3-amino-2-hydroxyacetophenone was dissolved in 200 g of dichloromethane, 160 g of pyridine was added, and then a dichloromethane solution of 4-(phenylbutoxy)benzoyl chloride prepared as described above was slowly added dropwise under the condition of an ice bath, and the reaction temperature was controlled to be no more than 10 ℃. After the dropwise addition was completed, the reaction was continued at 10°C for 2 hours. At the end of the reaction, the pH of the reaction mixture was adjusted to 2-3 with dilute hydrochloric acid, the organic layer was separated, washed to neutrality with dichloromethane, dried over anhydrous sodium sulfate, filtered and concentrated to give a reddish brown solid. Finally, it was recrystallized by a solvent mixture of petroleum ether and ethyl acetate (1:1, v/v) to give 334 g of the target product in 84% yield.

[References]

[1] Patent: CN106588897, 2017, A. Location in patent: Paragraph 0019
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