CAS No.77472-70-9,4-Phenyl-2-pyrrolidone-1-acetamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	77472-70-9
Name:	4-Phenyl-2-pyrrolidone-1-acetamide
Article Data:	4

Formula:	C₁₂H₁₄N₂O₂
Molecular Weight:	218.255
Synonyms:	4-Phenyl-2-oxopyrrolidine-1-acetamide;4-Phenylpiracetam;Carphedon;Carphedone;Fonturacetam;Karfedon;Phenotropyl;2-(2-Oxo-4-phenyl-pyrrolidin-1-yl)acetamide;
EINECS:	688-268-0
Density:	1.22 g/cm³
Melting Point:	129.5-130.5 °C(Solv: ethyl acetate (141-78-6))
Boiling Point:	486.4 °C at 760 mmHg
Flash Point:	247.9 °C
PSA:	64.39000
LogP:	1.57540

Synthetic route

: 70291-40-6
2-oxo-4-phenyl-1-pyrrolidineacetic acid, ethyl ester

: 77472-70-9
(RS)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

Conditions

Conditions	Yield
With ammonia In methanol at 45 - 50℃; for 5h;	100%
With ammonium hydroxide for 2h;	64%

: 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoic acid

: 77472-70-9
(RS)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

Conditions

Conditions	Yield
Heating;	97%

: 68497-63-2
methyl-2-oxo-4-phenylpyrrolidine-1-acetate

: 77472-70-9
(RS)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

Conditions

Conditions	Yield
With ammonium hydroxide for 2h;	81%
With ammonia In methanol at 20 - 30℃; for 12h; Concentration; Temperature; Solvent;	81%

: 1198-97-6
4-phenylpyrrolidin-2-one

: 77472-70-9
(RS)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1) KOH / 1) DMSO, benzene, reflux, 8 h, 2) DMSO, benzene, RT, 1 d 2: 64 percent / 25percent aq. NH3 / 2 h View Scheme
Multi-step reaction with 3 steps 1: 90 percent / conc. HCl / 0.33 h / Heating 2: 94 percent / Me3SiOTf / 0.5 h / 150 - 155 °C 3: 81 percent / 25percent aq. NH3 / 2 h View Scheme
Multi-step reaction with 3 steps 1: 90 percent / conc. HCl / 0.33 h / Heating 2: 53 percent / 1 h / 150 - 160 °C 3: 64 percent / 25percent aq. NH3 / 2 h View Scheme
Multi-step reaction with 2 steps 1: 1.) NaH / 1.) dioxane, 90 deg C, 1 h, 2.) 125 deg C, 5 h 2: 100 percent / NH3 / methanol / 5 h / 45 - 50 °C View Scheme

: 106869-48-1
4-phenyl-1-(trimethylsilyl)-2-pyrrolidinone

: 77472-70-9
(RS)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 94 percent / Me3SiOTf / 0.5 h / 150 - 155 °C 2: 81 percent / 25percent aq. NH3 / 2 h View Scheme
Multi-step reaction with 2 steps 1: 53 percent / 1 h / 150 - 160 °C 2: 64 percent / 25percent aq. NH3 / 2 h View Scheme

: 3060-41-1
(±)-3-carboxy-2-phenylpropan-1-aminium chloride

: 77472-70-9
(RS)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 99 percent / 3 h / Heating 2: 94 percent / Me3SiOTf / 0.5 h / 150 - 155 °C 3: 81 percent / 25percent aq. NH3 / 2 h View Scheme
Multi-step reaction with 3 steps 1: 99 percent / 3 h / Heating 2: 53 percent / 1 h / 150 - 160 °C 3: 64 percent / 25percent aq. NH3 / 2 h View Scheme

: 77519-55-2
2-oxo-4-phenylpyrrolidine-3-carboxylic acid

: 77472-70-9
(RS)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 58 percent / 0.5 h / 190 °C 2: 1.) NaH / 1.) dioxane, 90 deg C, 1 h, 2.) 125 deg C, 5 h 3: 100 percent / NH3 / methanol / 5 h / 45 - 50 °C View Scheme

: 55790-17-5
3-methoxycarbonyl-4-phenyl-2-pyrrolidone

: 77472-70-9
(RS)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 89.6 percent / 10percent aq. KOH / 5 h / Heating 2: 58 percent / 0.5 h / 190 °C 3: 1.) NaH / 1.) dioxane, 90 deg C, 1 h, 2.) 125 deg C, 5 h 4: 100 percent / NH3 / methanol / 5 h / 45 - 50 °C View Scheme

: 103-36-6
ethyl 3-phenyl-2-propenoate

: 77472-70-9
(RS)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: sodium hydroxide / methanol; water / 24 h / 20 - 30 °C 2.1: nickel(II) chloride hexahydrate; water; sodium tetrahydroborate / dichloromethane / 5 h / -10 - 30 °C 3.1: potassium tert-butylate / N,N-dimethyl-formamide / 2 h / -10 °C 3.2: 2 h / -10 - 0 °C 4.1: ammonia / methanol / 12 h / 20 - 30 °C View Scheme

: 4-nitro-3-phenylbutanoic acid ethyl ester

: 77472-70-9
(RS)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: nickel(II) chloride hexahydrate; water; sodium tetrahydroborate / dichloromethane / 5 h / -10 - 30 °C 2.1: potassium tert-butylate / N,N-dimethyl-formamide / 2 h / -10 °C 2.2: 2 h / -10 - 0 °C 3.1: ammonia / methanol / 12 h / 20 - 30 °C View Scheme

Raw Materials

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Specification

This chemical is called 4-Phenyl-2-pyrrolidone-1-acetamide, and its IUPAC name is 2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide. With the molecular formula of C₁₂H₁₄N₂O₂, its molecular weight is 218.25. In addition, the CAS registry number of this chemical is 77472-70-9, and its classification code is Therapeutic Agent.

Other characteristics of the 4-Phenyl-2-pyrrolidone-1-acetamide can be summarised as followings: (1)ACD/LogP: 0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.16; (4)ACD/LogD (pH 7.4): 0.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.07; (8)ACD/KOC (pH 7.4): 29.07; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.62 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 59.47 cm³; (15)Molar Volume: 178.8 cm³; (16)Polarizability: 23.57×10^-24cm³; (17)Surface Tension: 51.4 dyne/cm; (18)Density: 1.22 g/cm³; (19)Flash Point: 247.9 °C; (20)Enthalpy of Vaporization: 75.21 kJ/mol; (21)Boiling Point: 486.4 °C at 760 mmHg; (22)Vapour Pressure: 1.3E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)CN2C(=O)CC(c1ccccc1)C2
(2)InChI: InChI=1/C12H14N2O2/c13-11(15)8-14-7-10(6-12(14)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15)
(3)InChIKey: LYONXVJRBWWGQO-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C12H14N2O2/c13-11(15)8-14-7-10(6-12(14)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15)
(5)Std. InChIKey: LYONXVJRBWWGQO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mammal (species unspecified)	LD50	unreported	1100mg/kg (1100mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ANALGESIA	Russian Pharmacology and Toxicology Vol. 44, Pg. 22, 1981.
mouse	LD50	unreported	1100mg/kg (1100mg/kg)	AUTONOMIC NERVOUS SYSTEM: "SMOOTH MUSCLE RELAXANT (MECHANISM UNDEFINED, SPASMOLYTIC)" BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: MUSCLE WEAKNESS	Pharmaceutical Chemistry Journal Vol. 14, Pg. 776, 1980.