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| CAS No.: | 2021-58-1 |
|---|---|
| Name: | BETA-(2-THIENYL)-DL-ALANINE |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C7H9NO2S |
| Molecular Weight: | 171.22 |
| Synonyms: | 2-Amino-3-(2-thienyl)propionic acid;2-Thienylalanine;2-Thiophenealanine;3-(2-Thienyl)alanine;DL-(2-Thienyl)alanine;DL-3-(2-Thienyl)alanine;DL-b-Thienylalanine;NSC 754;b-2-Thienyl-DL-alanine;b-2-Thienylalanine; |
| EINECS: | 217-967-1 |
| Density: | 1.349 g/cm3 |
| Melting Point: | 275-277 °C (dec.)(lit.) |
| Boiling Point: | 315.924 °C at 760 mmHg |
| Flash Point: | 144.866 °C |
| Appearance: | Crystalline |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
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Specification
The beta-2-dl-Thienylalanine, with the CAS registry number 2021-58-1 and EINECS registry number 217-967-1, has the systematic name of 3-thiophen-2-ylalanine. It should be stored in the dry and cool sealed containers. And the molecular formula of the chemical is C7H9NO2S.
The characteristics of beta-2-dl-Thienylalanine are as followings: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.71; (4)ACD/LogD (pH 7.4): -1.72; (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: 4; (12)Polar Surface Area: 57.78 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 43.87 cm3; (15)Molar Volume: 126.9 cm3; (16)Polarizability: 17.39×10-24cm3; (17)Surface Tension: 61.2 dyne/cm; (18)Density: 1.349 g/cm3; (19)Flash Point: 144.9 °C; (20)Enthalpy of Vaporization: 58.83 kJ/mol; (21)Boiling Point: 315.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000179 mmHg at 25°C.
Uses of beta-2-dl-Thienylalanine: It can react with 2-amino-3-thiophen-2-yl-propionic acid to produce 2-pyrrol-1-yl-3-thiophen-2-yl-propionic acid. This reaction will need reagent NaOAc and HOAc. The reaction time is 0.5 hours with heating, and the yield is about 81.9%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(N)Cc1sccc1
(2)InChI: InChI=1/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)
(3)InChIKey: WTOFYLAWDLQMBZ-UHFFFAOYAS