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3-(2-Thienyl)-DL-alanine

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Name

3-(2-Thienyl)-DL-alanine

EINECS 217-967-1
CAS No. 2021-58-1 Density 1.349 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point 275-277 °C (dec.)(lit.)
Formula C7H9NO2S Boiling Point 315.924 °C at 760 mmHg
Molecular Weight 171.22 Flash Point 144.866 °C
Transport Information N/A Appearance Crystalline
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 2021-58-1 (BETA-(2-THIENYL)-DL-ALANINE) Hazard Symbols IrritantXi
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;

Article Data 14

3-(2-Thienyl)-DL-alanine 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

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