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Benzeneacetic Acid, 2-Chloro-Α-[[2-(2-Thienyl)Ethyl]Amino]-, Methyl Ester, Hydrochloride (1:1), (Αs)-
CAS: 141109-19-5 | C15H17Cl2NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141109-19-5
Molecular Formula:
C15H17Cl2NO2S
Molecular Mass:
346.28 g/mol
Names and Synonyms:
Benzeneacetic Acid, 2-Chloro-Α-[[2-(2-Thienyl)Ethyl]Amino]-, Methyl Ester, Hydrochloride (1:1), (Αs)-
Benzeneacetic acid, 2-chloro-α-[[2-(2-thienyl)ethyl]amino]-, methyl ester, hydrochloride (1:1), (αS)-
Benzeneacetic acid, 2-chloro-α-[[2-(2-thienyl)ethyl]amino]-, methyl ester, hydrochloride, (S)-
Benzeneacetic acid, 2-chloro-α-[[2-(2-thienyl)ethyl]amino]-, methyl ester, hydrochloride, (αS)-
(+)-(S)-Methyl α-[[2-(2-thienyl)ethyl]amino]-α-(2-chlorophenyl)acetate hydrochloride
(S)-(+)-Methyl α-[[2-(thien-2-yl)ethyl]amino]-α-(2-chlorophenyl)acetate hydrochloride
(+)-Methyl α-(2-thienylethamino)-α-(2-chlorophenyl)acetate hydrochloride
(S)-Methyl 2-(2-chlorophenyl)-2-((2-(thiophen-2-yl)ethyl)amino)acetate hydrochloride
Identifiers:
SMILES:
COC(=O)[C@@H](NCCc1cccs1)c1ccccc1Cl.Cl
InChI:
InChI=1S/C15H16ClNO2S.ClH/c1-19-15(18)14(12-6-2-3-7-13(12)16)17-9-8-11-5-4-10-20-11;/h2-7,10,14,17H,8-9H2,1H3;1H/t14-;/m0./s1
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 | 346.28 g/mol | CAS Common Chemistry |
| 346.27900000000005 g/mol | RDKit | |
| 345.035705144 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(NCCC=1SC=CC1)C=2C=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C15H16ClNO2S.ClH/c1-19-15(18)14(12-6-2-3-7-13(12)16)17-9-8-11-5-4-10-20-11;/h2-7,10,14,17H,8-9H2,1H3;1H/t14-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXANKCFSGFEBQW-UQKRIMTDSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, 2-chloro-α-[[2-(2-thienyl)ethyl]amino]-, methyl ester, hydrochloride (1:1), (αS)- | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 3.869700000000003 | RDKit |
| Molar Refractivity | 89.48270000000004 | RDKit |
