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2-Thienylalanine
CAS: 2021-58-1 | C7H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2021-58-1
Molecular Formula:
C7H9NO2S
Molecular Mass:
171.22 g/mol
Names and Synonyms:
2-Thienylalanine
2-Thiophenepropanoic acid, α-amino-
2-Thiophenepropionic acid, α-amino-, (±)-
2-Thiophenepropanoic acid, α-amino-, (±)-
α-Amino-2-thiophenepropanoic acid
β-2-Thienyl-DL-alanine
DL-β-Thienylalanine
2-Thiophenealanine
β-2-Thienylalanine
(±)-α-Amino-2-thiophenepropanoic acid
2-Thienylalanine
2-Amino-3-(2-thienyl)propionic acid
DL-(2-Thienyl)alanine
NSC 754
DL-3-(2-Thienyl)alanine
3-(2-Thienyl)alanine
2-Amino-3-(thiophen-2-yl)propionic acid
2-Azaniumyl-3-thiophen-2-ylpropanoate
2-Amino-3-(thiophen-2-yl)propanoic acid
2-Amino-3-(thiophen-2-yl)propanoicacid
Identifiers:
SMILES:
NC(Cc1cccs1)C(=O)O
InChI:
InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)
Key Properties
Melting Point
274-275 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.22 g/mol | CAS Common Chemistry |
| 171.22099999999998 g/mol | RDKit | |
| 171.035399528 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WTOFYLAWDLQMBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 274-275 °C | CAS Common Chemistry |
| Name | 2-Thienylalanine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.7025000000000001 | RDKit |
| Molar Refractivity | 43.63420000000001 | RDKit |
