CAS No.1078-21-3,4-Amino-3-phenylbutanoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1078-21-3
Name:	4-Amino-3-phenylbutanoic acid
Article Data:	18
Cas Database

Formula:	C₁₀H₁₃NO₂
Molecular Weight:	179.219
Synonyms:	Hydrocinnamicacid, b-(aminomethyl)- (6CI,7CI,8CI);3-Phenyl-4-aminobutanoic acid;4-Amino-3-phenylbutyricacid;DL-4-Amino-3-phenylbutanoic acid;DL-b-Phenyl-g-aminobutyric acid;Fenibut;Fenigam;Fenigama;P-GABA;PhGABA;Phenibut;Phenigam;Phenybut;Phenygam;b-Phenyl-GABA;b-Phenyl-g-aminobutyricacid;g-Amino-b-phenylbutyric acid;
EINECS:	214-079-6
Density:	1.161 g/cm³
Melting Point:	194.0-202 °C
Boiling Point:	327.8 °C at 760 mmHg
Flash Point:	152.1 °C
Solubility:	Free soluble in water
Appearance:	white to off-white crystalline powder
Hazard Symbols:	Xi
PSA:	63.32000
LogP:	2.70590

Synthetic route

: 41441-41-2
4-nitro-3-phenylbutanoic acid

: 1078-21-3
4-amino-3-phenylbutanoic acid

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen In methanol at 60℃; under 45004.5 Torr;	98%

: 4-(1,3-dioxoisoindolin-2-yl)-3-phenyl-N-(quinolin-8-yl)butanamide

: 1078-21-3
4-amino-3-phenylbutanoic acid

Conditions

Conditions	Yield
With hydrogenchloride In water at 130℃; for 24h; Sealed tube;	95%

2-oxo-4-phenyl-3-ethoxycarbonylpyrrolidine: 52450-32-5
2-oxo-4-phenyl-3-ethoxycarbonylpyrrolidine

: 1078-21-3
4-amino-3-phenylbutanoic acid

Conditions

Conditions	Yield
With hydrogenchloride

4-phenylpyrrolidin-2-one: 4-phenylpyrrolidin-2-one

: 1078-21-3
4-amino-3-phenylbutanoic acid

Conditions

Conditions	Yield
With hydrogenchloride Heating;

: 14387-18-9
3-cyano-3-phenyl propionic acid

: 1078-21-3
4-amino-3-phenylbutanoic acid

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In acetic acid under 15200 Torr;

(+-)-3-phenyl-glutaramic acid: (+-)-3-phenyl-glutaramic acid

: 1078-21-3
4-amino-3-phenylbutanoic acid

Conditions

Conditions	Yield
With sodium hydroxide; sodium hypobromide

: 7647-01-0
hydrogenchloride

: 72976-16-0
3-phenyl-glutaric acid dihydrazide

: 110-46-3
isopentyl nitrite

A

B: 1078-21-3
4-amino-3-phenylbutanoic acid

Conditions

Conditions	Yield
at 25℃; Kochen mit Bromwasserstoffsaeure;

...Expand

benzyl alcohol: benzyl alcohol

: 1078-21-3
4-amino-3-phenylbutanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; sodium hypochlorite; potassium bromide / water; dichloromethane / 0.21 h / 0 °C 2.1: potassium tert-butylate / toluene; methanol / 0.17 h / 20 °C / 4500.45 Torr / Inert atmosphere 2.2: 0.11 h / 25 °C / 4500.45 Torr / Inert atmosphere 3.1: tetrabutyl ammonium fluoride / toluene; tetrahydrofuran / 1 h / 50 °C / 6000.6 Torr 4.1: lithium hydroxide; water / toluene / 1 h / 50 °C / 3750.38 Torr 5.1: hydrogen; palladium 10% on activated carbon / methanol / 60 °C / 45004.5 Torr View Scheme

Yield

Multi-step reaction with 5 steps
1.1: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; sodium hypochlorite; potassium bromide / water; dichloromethane / 0.21 h / 0 °C
2.1: potassium tert-butylate / toluene; methanol / 0.17 h / 20 °C / 4500.45 Torr / Inert atmosphere
2.2: 0.11 h / 25 °C / 4500.45 Torr / Inert atmosphere
3.1: tetrabutyl ammonium fluoride / toluene; tetrahydrofuran / 1 h / 50 °C / 6000.6 Torr
4.1: lithium hydroxide; water / toluene / 1 h / 50 °C / 3750.38 Torr
5.1: hydrogen; palladium 10% on activated carbon / methanol / 60 °C / 45004.5 Torr
View Scheme

: 100-52-7
benzaldehyde

: 1078-21-3
4-amino-3-phenylbutanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: potassium tert-butylate / toluene; methanol / 0.17 h / 20 °C / 4500.45 Torr / Inert atmosphere 1.2: 0.11 h / 25 °C / 4500.45 Torr / Inert atmosphere 2.1: tetrabutyl ammonium fluoride / toluene; tetrahydrofuran / 1 h / 50 °C / 6000.6 Torr 3.1: lithium hydroxide; water / toluene / 1 h / 50 °C / 3750.38 Torr 4.1: hydrogen; palladium 10% on activated carbon / methanol / 60 °C / 45004.5 Torr View Scheme

Yield

Multi-step reaction with 4 steps
1.1: potassium tert-butylate / toluene; methanol / 0.17 h / 20 °C / 4500.45 Torr / Inert atmosphere
1.2: 0.11 h / 25 °C / 4500.45 Torr / Inert atmosphere
2.1: tetrabutyl ammonium fluoride / toluene; tetrahydrofuran / 1 h / 50 °C / 6000.6 Torr
3.1: lithium hydroxide; water / toluene / 1 h / 50 °C / 3750.38 Torr
4.1: hydrogen; palladium 10% on activated carbon / methanol / 60 °C / 45004.5 Torr
View Scheme

: 103-26-4
methyl cinnamate

: 1078-21-3
4-amino-3-phenylbutanoic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: tetrabutyl ammonium fluoride / toluene; tetrahydrofuran / 1 h / 50 °C / 6000.6 Torr 2: lithium hydroxide; water / toluene / 1 h / 50 °C / 3750.38 Torr 3: hydrogen; palladium 10% on activated carbon / methanol / 60 °C / 45004.5 Torr View Scheme

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 4-Amino-3-phenylbutyric acid , with cas registry number of 1078-21-3, has other registry number which is 35568-37-7. It is also called Benzenepropanoic acid, beta-(aminomethyl)- . Its IUPAC name and systematic name are the same wich is also called 4-amino-3-phenylbutanoic acid . This chemical belongs to several classification codes including (1) Anticonvulsants ; (2) Central Nervous System Agents ; (3) Central Nervous System Depressants ; (4) Central Nervous System Stimulants ; (5) Convulsants ; (6) Drug / Therapeutic Agent ; (7) GABA agents ; (8) Human Data ; (9) Hypnotics and sedatives ; (10) Neurotransmitter Agents ; (11) Psychotropic Drugs ; (12) Tranquilizing agents.

Physical properties about this chemical are: (1) ACD/LogP: 0.97 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): -1.54 ; (4) ACD/LogD (pH 7.4): -1.53 ; (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: 3 ; (10) #H bond donors: 3 ; (11) #Freely Rotating Bonds: 5 ; (12) Polar Surface Area: 29.54 Å² ; (13) Index of Refraction: 1.563 ; (14) Molar Refractivity: 50.17 cm³ ; (15) Molar Volume: 154.3 cm³ ; (16) Surface Tension: 51.2 dyne/cm ; (17) Density: 1.161 g/cm³ ; (18) Flash Point: 152.1 °C ; (19) Enthalpy of Vaporization: 60.18 kJ/mol ; (20) Boiling Point: 327.8 °C at 760 mmHg ; (21) Vapour Pressure: 7.98E-05 mmHg at 25°C.

Uses of 4-Amino-3-phenylbutyric acid : this chemical can used to produce other chemicals. Here is a example, it can react with 2-fluoro-benzaldehyde and 2,4-dioxo-pentanoic acid methyl ester to produce 4-[3-acetyl-2-(2-fluoro-phenyl)-4-hydroxy-5-oxo-2,5-dihydro-pyrrol-1-yl]-3-phenyl-butyric acid .

This reaction is a Condensation. It needs solvents ethanol, water at the temperature of 20 ℃ for 12 hours. The yield is about 78%.

When you are using this chemical, please be cautious about it as the following:
Moderately toxic by intraperitoneal route. Human systemic effects by ingestion: somnolence, hallucinations, distorted perception. Used as a mood elevator and tranquilizer. When heated to decomposition it emits toxic fumes of NO_x.

You can still convert the following datas into molecular structure:
(1) SMILES:O=C(O)CC(c1ccccc1)CN;
(2) InChI:InChI=1/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) ;
(3) InChIKey:DAFOCGYVTAOKAJ-UHFFFAOYAE

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	TDLo	oral	5mg/kg (5mg/kg)	BEHAVIORAL: SLEEP BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"	Bulletin of Experimental Biology and Medicine Vol. 57, Pg. 52, 1964.
mouse	LD50	intraperitoneal	900mg/kg (900mg/kg)		Bulletin of Experimental Biology and Medicine Vol. 57, Pg. 52, 1964.
rat	LD50	intraperitoneal	700mg/kg (700mg/kg)		Bulletin of Experimental Biology and Medicine Vol. 57, Pg. 52, 1964.