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| CAS No.: | 7211-57-6 |
|---|---|
| Name: | N-ACETYL-DL-2-AMINO-N-BUTYRIC ACID |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C6H11NO3 |
| Molecular Weight: | 145.158 |
| Synonyms: | Butyricacid, 2-acetamido- (6CI,7CI,8CI);2-(Acetylamino)butanoic acid;2-Acetamidobutyric acid;N-Acetyl-2-ethylglycine;N-Acetyl-DL-a-aminobutyric acid;N-Acetyl-a-aminobutyric acid;NSC 205007; |
| Density: | 1.129 g/cm3 |
| Melting Point: | 132 °C |
| Boiling Point: | 368.2 °C at 760 mmHg |
| Flash Point: | 176.5 °C |
| Solubility: | Slightly soluble in water |
| PSA: | 66.40000 |
| LogP: | 0.37660 |
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- Total:19 Page 1 of 1 1
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Specification
The systematic name of this product is 2-(acetylamino)butanoic acid . With the CAS registry number 7211-57-6, it is also named as butanoic acid, 2-(acetylamino)- ; Butyric acid, 2-acetamido- ; N-Acetyl-DL-2-aminobutyric acid . The substance may be hazardous to the environment, it should be given special attention to the water. So it should be sealed in a cool and dry place. If you use and store it following the specifications, it should not be decomposed.
The 2-Acetamidobutanoic acid can be obtained by many methods. For example: 1. It can be prepared by prop-2-en-1-ol , acetamide andcarbon monoxide .
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2. It also can be prepared by propionaldehyde andacetamide with Et3SiH/CO . The catalytic agent and solvent is Co2(CO)8 and ethyl acetate , respectively. And the reaction temperature is 145 - 160 °C.
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This product also can be used to prepare other chemicals. Such as: 1. It can react with 4-amino-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one to get 2-acetylamino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-butyramide . 2. It also can react with formaldehyde to get 3-Acetyl-4-ethyl-5-oxazolidinone .
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.53 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -2.67 ; (4)ACD/LogD (pH 7.4): -4.11 ; (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: 4 ; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.456 ; (13)Molar Refractivity: 34.99 cm3 ; (14)Molar Volume: 128.5 cm3 ; (15)Polarizability: 13.87×10-24 cm3 ; (16)Surface Tension: 39.9 dyne/cm ; (17)Enthalpy of Vaporization: 67.53 kJ/mol ; (18)Vapour Pressure: 1.97E-06 mmHg at 25°C.
People can use the following data to convert to the molecule structure. SMILES: O=C(NC(C(=O)O)CC)C; InChI: InChI=1/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10); InChIKey: WZVZUKROCHDMDT-UHFFFAOYAV.