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Basic Information
CAS No.: 107-95-9
Name: beta-Alanine
Article Data: 231
Molecular Structure:
Molecular Structure of 107-95-9 (beta-Alanine)
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: IrritantXi
Risk Codes: 36/37/38
Safety: 24/25-36-26
PSA: 63.32000
LogP: 0.12010
Synthetic route

A

79-50-5

pantolactone

B

107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
With hydrogenchloride In water at 80℃; for 1.75h; Rate constant;A 100%
B 100%
75033-16-8

pantothenic acid sodium salt

A

79-50-5

pantolactone

B

107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
With hydrogenchloride In water at 80℃; for 1.25h; Rate constant;A 100%
B 100%
3303-84-2

3-(tert-butyloxycarbonylamino)propionic acid

107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
With water at 170℃; for 0.05h; Microwave irradiation;100%
151-18-8

2-cyanoethylamine

107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
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%
504-88-1

3-nitropropionic acid

107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
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%
105-34-0

methyl 2-cyanoacetate

107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
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;
105-56-6

ethyl 2-cyanoacetate

107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
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;
125506-43-6

N-Diphenylmethylene-β-alanine benzyl ester

107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In methanol under 760 Torr; for 14h; Ambient temperature;90%
95503-55-2

N-benzylisoxazolidin-5-one

107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
With palladium on activated charcoal; hydrogen In 1,4-dioxane; water at 60℃; for 16h;85%
6915-18-0

2-butenedioic acid

107-95-9

3-amino propanoic acid

Conditions
ConditionsYield
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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    beta-Alanine 107-95-9 amino acid General name:β-alanine;beta-Alanine;3-Aminopropanoic acid English name:β-Alanine;beta-Alanine;3-Aminopropanoic acid Molecular formula:C3H7NO2 Structural formula:

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Specification

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%.

β-Alanine can be prepared by 3-nitro-propionic acid

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.

β-Alanine can be used to get azetidin-2-one