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(Αr)-Α-Amino-3-Thiopheneacetic Acid
CAS: 1194-86-1 | C6H7NO2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1194-86-1
Molecular Formula:
C6H7NO2S
Molecular Mass:
157.19 g/mol
Names and Synonyms:
(Αr)-Α-Amino-3-Thiopheneacetic Acid
3-Thiopheneacetic acid, α-amino-, (αR)-
3-Thiopheneacetic acid, α-amino-, (R)-
(αR)-α-Amino-3-thiopheneacetic acid
D-(-)-3-Thienylglycine
(R)-2-Amino-2-(thiophen-3-yl)acetic acid
(2R)-2-Amino-2-(thiophen-3-yl)acetic acid
Identifiers:
SMILES:
N[C@@H](C(=O)O)c1ccsc1
InChI:
InChI=1S/C6H7NO2S/c7-5(6(8)9)4-1-2-10-3-4/h1-3,5H,7H2,(H,8,9)/t5-/m1/s1
Key Properties
Melting Point
218-221 °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 | 157.19 g/mol | CAS Common Chemistry |
| 157.194 g/mol | RDKit | |
| 157.019749464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2S/c7-5(6(8)9)4-1-2-10-3-4/h1-3,5H,7H2,(H,8,9)/t5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BVGBBSAQOQTNGF-RXMQYKEDSA-N | CAS Common Chemistry |
| Melting Point | 218-221 °C | CAS Common Chemistry |
| Name | (αR)-α-Amino-3-thiopheneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.8325 | RDKit |
| Molar Refractivity | 38.88320000000001 | RDKit |
