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| CAS No.: | 107-95-9 |
|---|---|
| Name: | beta-Alanine |
| Molecular Structure: | |
|
|
|
| Formula: | C3H7NO2 |
| Molecular Weight: | 89.0941 |
| Synonyms: | β-Aminopropionic acid;omega-Aminopropionic acid;beta-Alanine (6CI,8CI,9CI);Propanoic acid, 3-amino-;Alanine, beta-;beta-aminopropionic acid;3-Aminopropionsaeure;a-Alanine;Alanine (beta-);H-β-Alanine;H-β-Ala-OH;3-amino-;.beta.-Aminopropionic acid;3-Aminopropionic acid;beta-Aminopropionsaeure;2-Carboxyethylamine;3-aminopropanoate;Abufene;3-azaniumylpropanoate;3-Aminopropanoic acid; |
| EINECS: | 203-536-5 |
| Density: | 1.166 g/cm3 |
| Melting Point: | 202 °C (dec.)(lit.) |
| Boiling Point: | 237.1 °C at 760 mmHg |
| Flash Point: | 97.2 °C |
| Solubility: | water: 1 M at 20 °C, clear, colorless |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 24/25-36-26 |
| PSA: | 63.32000 |
| LogP: | 0.12010 |
calcium-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-β-alaninate
A
pantolactone
B
3-amino propanoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 80℃; for 1.75h; Rate constant; | A 100% B 100% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 80℃; for 1.25h; Rate constant; | A 100% B 100% |
| Conditions | Yield |
|---|---|
| With water at 170℃; for 0.05h; Microwave irradiation; | 100% |
| Conditions | Yield |
|---|---|
| In water at 35℃; for 6h; Temperature; Enzymatic reaction; | 98.4% |
| With water; sodium hydroxide at 100 - 110℃; under 37503.8 Torr; for 0.025h; Concentration; Pressure; Temperature; Flow reactor; | 98% |
| Stage #1: 2-cyanoethylamine With hydrogenchloride In water Stage #2: In water at 40℃; for 8h; pH=7; Enzymatic reaction; Stage #3: With hydrogenchloride In water at 40℃; for 8h; pH=6; Kinetics; Enzymatic reaction; | 90% |
| Conditions | Yield |
|---|---|
| With ammonium formate; palladium on activated charcoal In methanol for 0.333333h; Ambient temperature; | 98% |
| With hydrogen at 100℃; under 7500.75 Torr; for 12h; Sealed tube; Autoclave; | 87% |
| Conditions | Yield |
|---|---|
| Stage #1: methyl 2-cyanoacetate With hydrogen In ethanol at 100℃; under 7500.75 Torr; for 5h; Autoclave; Stage #2: With water In ethanol | 94% |
| With sulfuric acid; acetic acid; platinum Hydrogenation.unter Druck und Hydrolyse der Reaktionsprodukts; | |
| With hydrogenchloride; palladium Hydrogenation.Hydrolyse des Reaktionsprodukts; |
| Conditions | Yield |
|---|---|
| Stage #1: ethyl 2-cyanoacetate With hydrogen In ethanol at 80℃; under 3750.38 Torr; for 10h; Autoclave; Stage #2: With water In ethanol | 92% |
| With hydrogenchloride; palladium Hydrogenation.Hydrolyse des Reaktionsprodukts; | |
| With ethanol; nickel Hydrogenation.Hydrolyse des Reaktionsprodukts; |
N-Diphenylmethylene-β-alanine benzyl ester
3-amino propanoic acid
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In methanol under 760 Torr; for 14h; Ambient temperature; | 90% |
N-benzylisoxazolidin-5-one
3-amino propanoic acid
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; hydrogen In 1,4-dioxane; water at 60℃; for 16h; | 85% |
| Conditions | Yield |
|---|---|
| With aspartate-α-decarboxylase; 3-methylaspartate ammonia lyase; ammonium chloride; magnesium chloride In aq. buffer at 25℃; for 24h; pH=8; Enzymatic reaction; | 85% |
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1. Introduction of β-Alanine
For being one kind of powder, β-Alanine has its IUPAC name of 3-aminopropanoic acid. It is an amino acid formed in vivo by the degradation of dihydrouracil and carnosine. It is a component of the naturally occurring peptides carnosine and anserine and also of pantothenic acid (vitamin B5) which itself is a component of coenzyme A. Besides, it should be stored in sealed container, and put in a cool and dry place, away from oxidant. As to the application of β-Alanine, it can be used as electroplating corrosion inhibitors and biochemical reagents.
2. Properties of β-Alanine
Physical properties about this chemical are: (1)ACD/LogP: -0.86; (2)ACD/LogD (pH 5.5): -3.36; (3)ACD/LogD (pH 7.4): -3.36; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 29.54 Å2; (12)Index of Refraction: 1.463; (13)Molar Refractivity: 21.04 cm3; (14)Molar Volume: 76.3 cm3; (15)Polarizability: 8.34 ×10-24cm3; (16)Surface Tension: 49.3 dyne/cm; (17)Density: 1.166 g/cm3; (18)Flash Point: 97.2 °C; (19)Enthalpy of Vaporization: 52.2 kJ/mol; (20)Boiling Point: 237.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0156 mmHg at 25°C.
3. Structure Descriptors of β-Alanine
You could convert the following datas into the molecular structure:
(1). InChI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
(2). InChIKey: InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N
(3). Smiles: C(C(O)=O)CN
4. Safety Information of β-Alanine
Hazard Codes: Xi
Risk Statements: 36/37/38
Safety Statements: 24/25-36-26
WGK Germany: 3
RTECS UA2369200
HS Code 29224920
5. Preparation of β-Alanine
Preparation of β-Alanine: it can be prepared by β-aminopropylnitrile through hydrolysis. In addition, it can be prepared by 3-nitro-propionic acid. This reaction will need reagent anhydrous ammonium formate, catalyst 10 percent Pd-C and solvent methanol. The reaction time is 20 minutes with ambient temperature. The yield is about 98%.
6. Uses of β-Alanine
Uses of β-Alanine: it is used as a raw material to synthesize calcium pantothenate. In addition, it can be used to get azetidin-2-one. This reaction will need reagents methanesulfonyl chloride and NaHCO3, and solvent acetonitrile. The yield is about 80% at the reaction temperature of 80 °C.
