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| CAS No.: | 3025-96-5 |
|---|---|
| Name: | 4-ACETAMIDOBUTYRIC ACID |
| Article Data: | 13 |
| Molecular Structure: | |
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|
|
| Formula: | C6H11NO3 |
| Molecular Weight: | 145.158 |
| Synonyms: | N-Acetyl-4-aminobutyric acid;N-Acetyl-4-aminobutanoicacid;4-Acetylaminobutyric acid;N-Acetyl-γ-aminobutyric acid;NSC 27423;4-(Acetylamino)butanoic acid;Butyricacid, 4-acetamido- (6CI,7CI,8CI); |
| EINECS: | 221-186-1 |
| Density: | 1.133 g/cm3 |
| Melting Point: | 128-131 °C |
| Boiling Point: | 405.399 °C at 760 mmHg |
| Flash Point: | 198.979 °C |
| Solubility: | Soluble in water (19.9 mg/ml). |
| Appearance: | light yellow to beige crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 66.40000 |
| LogP: | 0.37820 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
| Conditions | Yield |
|---|---|
| With acetic acid In diethyl ether for 1h; Reflux; Inert atmosphere; | 97% |
| In diethyl ether; acetic acid for 1h; Inert atmosphere; | 95% |
| In methanol for 6h; Reflux; | 75% |
| Conditions | Yield |
|---|---|
| With ethanol |
- 34456-78-5
1-acetylpiperidin-3-one
- 3025-96-5
N-Acetyl-4-aminobutyric acid
| Conditions | Yield |
|---|---|
| With oxygen |
- 692-33-1
N-allylacetamide
- 201230-82-2
carbon monoxide
A
- 60-35-5
acetamide
B
- 3025-96-5
N-Acetyl-4-aminobutyric acid
C
- 13862-98-1
N-acetyl-3-amino-2-methylpropanoic acid
D
- 123-38-6
propionaldehyde
| Conditions | Yield |
|---|---|
| With trisodium tris(3-sulfophenyl)phosphine; water; toluene-4-sulfonic acid; palladium dichloride at 60℃; under 37503 Torr; for 24h; Further byproducts given; | A n/a B 43.6 % Chromat. C 11.5 % Chromat. D n/a |
| With trisodium tris(3-sulfophenyl)phosphine; water; toluene-4-sulfonic acid; palladium dichloride at 60℃; under 7500.6 Torr; for 12h; Further byproducts given; | A n/a B 61.7 % Chromat. C 3.6 % Chromat. D n/a |
| Conditions | Yield |
|---|---|
| With triethylamine In methanol |
- 50-00-0
formaldehyd
- 3025-96-5
N-Acetyl-4-aminobutyric acid
- 10239-34-6
N,N'-dibenzyl-1,3-diaminopropane
- 59795-89-0
phenethyl isocyanide
- 1061274-71-2
4-(acetylamino)-N-benzyl-N-(3-{benzyl[2-oxo-2-(phenethylamino)ethyl]amino}propyl)butanamide
| Conditions | Yield |
|---|---|
| In methanol for 16h; Ugi condensation; Reflux; | 85% |
| Conditions | Yield |
|---|---|
| With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 20℃; for 5h; | 76% |
- 50-00-0
formaldehyd
- 3025-96-5
N-Acetyl-4-aminobutyric acid
- 2769-64-4
n-butyl isonitrile
- 10239-34-6
N,N'-dibenzyl-1,3-diaminopropane
- 1061274-66-5
4-(acetylamino)-N-benzyl-N-(3-{benzyl[2-(butylamino)-2-oxoethyl]amino}propyl)butanamide
| Conditions | Yield |
|---|---|
| In methanol for 16h; Ugi condensation; Reflux; | 74% |
- 3025-96-5
N-Acetyl-4-aminobutyric acid
- 64-04-0
phenethylamine
- 1552271-66-5
4-acetamido-N-phenethylbutanamide
| Conditions | Yield |
|---|---|
| Stage #1: N-Acetyl-4-aminobutyric acid With triethylamine In dichloromethane at 0℃; for 0.5h; Inert atmosphere; Stage #2: phenethylamine With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 0 - 20℃; Inert atmosphere; | 73% |
- 167308-64-7
3-{[(R)-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]carbonylamino}-1-(2-mercaptoethylamino)-1-propanone
- 3025-96-5
N-Acetyl-4-aminobutyric acid
| Conditions | Yield |
|---|---|
| With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 25℃; for 16h; Inert atmosphere; | 71% |
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Specification
The 4-Acetamidobutyric acid, with the CAS registry number 3025-96-5, is also known as N-Acetyl-γ-aminobutyric acid. It belongs to the product categories of Amino Acids; Aliphatics; Carboxylic Acids. Its EINECS number is 221-186-1. This chemical's molecular formula is C6H11NO3 and molecular weight is 145.16. What's more, its systematic name is 4-Acetamidobutanoic acid. Its classification code is Reproductive Effect.
Physical properties of 4-Acetamidobutyric acid are: (1)ACD/LogP: -0.962; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.91; (4)ACD/LogD (pH 7.4): -3.72; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 66.4 Å2; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 35.035 cm3; (15)Molar Volume: 128.138 cm3; (16)Polarizability: 13.889×10-24cm3; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.133 g/cm3; (19)Flash Point: 198.979 °C; (20)Enthalpy of Vaporization: 72.09 kJ/mol; (21)Boiling Point: 405.399 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using 4-Acetamidobutyric acid, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCCCC(=O)O)C;
(2)Std. InChI: InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10);
(3)Std. InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N;
The toxicity data of 4-Acetamidobutyric acid as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 425mg/kg (425mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 145, Pg. 233, 1963. |