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| CAS No.: | 1078-21-3 |
|---|---|
| Name: | 4-Amino-3-phenylbutanoic acid |
| Molecular Structure: | |
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| 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
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| PSA: | 63.32000 |
| LogP: | 2.70590 |
4-nitro-3-phenylbutanoic acid
4-amino-3-phenylbutanoic acid
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen In methanol at 60℃; under 45004.5 Torr; | 98% |
4-amino-3-phenylbutanoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 130℃; for 24h; Sealed tube; | 95% |
2-oxo-4-phenyl-3-ethoxycarbonylpyrrolidine
4-amino-3-phenylbutanoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
4-amino-3-phenylbutanoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride Heating; |
3-cyano-3-phenyl propionic acid
4-amino-3-phenylbutanoic acid
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In acetic acid under 15200 Torr; |
4-amino-3-phenylbutanoic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; sodium hypobromide |
hydrogenchloride
3-phenyl-glutaric acid dihydrazide
isopentyl nitrite
B
4-amino-3-phenylbutanoic acid
| Conditions | Yield |
|---|---|
| at 25℃; Kochen mit Bromwasserstoffsaeure; |
4-amino-3-phenylbutanoic acid
| 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 |
| 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 |
| 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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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 .
.bmp)
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 NOx.
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. |
