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| CAS No.: | 72120-71-9 |
|---|---|
| Name: | L-3-BENZOTHIENYLALANINE |
| Molecular Structure: | |
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| Formula: | C11H11NO2S |
| Molecular Weight: | 221.28 |
| Synonyms: | Benzo[b]thiophene-3-propanoicacid, a-amino-, (S)-;(-)-2-Amino(benzo[b]thiophen-3-yl)propionic acid;L-Thiotryptophan; |
| Density: | 1.374 g/cm3 |
| Melting Point: | 248-250 °C (decomp) |
| Boiling Point: | 416.7 °C at 760 mmHg |
| Flash Point: | 205.8 °C |
| PSA: | 91.56000 |
| LogP: | 2.55600 |
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Specification
The L-3-Benzothienylalanine, with the CAS registry number 72120-71-9, is also known as 3-Benzo[b]thiophen-3-yl-L-alanine. It belongs to the product categories of Amino Acids; Phenylalanine Analogs and Other Aromatic Alpha Amino Acids; Amino Acid Derivatives; A-Amino. This chemical's molecular formula is C11H11NO2S and molecular weight is 221.28. What's more, its IUPAC name is called (2S)-2-Amino-3-(1-benzothiophen-3-yl)propanoic acid.
Physical properties about L-3-Benzothienylalanine are: (1) ACD/LogP: 3.28; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.78; (4) ACD/LogD (pH 7.4): 0.77; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 4.56; (8) ACD/KOC (pH 7.4): 4.51; (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: 1.692; (14) Molar Refractivity: 61.72 cm3; (15) Molar Volume: 161 cm3; (16) Surface Tension: 65.9 dyne/cm; (17) Density: 1.374 g/cm3; (18) Flash Point: 205.8 °C; (19) Enthalpy of Vaporization: 70.63 kJ/mol; (20) Boiling Point: 416.7 °C at 760 mmHg; (21) Vapour Pressure: 1.09E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H](N)Cc1c2ccccc2sc1
(2) InChI: InChI=1/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m0/s1
(3) InChIKey: GAUUPDQWKHTCAX-VIFPVBQEBG