Back to Search
Benzenepropanoic Acid, Β-Amino-, Ethyl Ester, Hydrochloride (1:1), (Βs)-
CAS: 167834-24-4 | C11H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
167834-24-4
Molecular Formula:
C11H16ClNO2
Molecular Mass:
229.71 g/mol
Names and Synonyms:
Benzenepropanoic Acid, Β-Amino-, Ethyl Ester, Hydrochloride (1:1), (Βs)-
Benzenepropanoic acid, β-amino-, ethyl ester, hydrochloride (1:1), (βS)-
Benzenepropanoic acid, β-amino-, ethyl ester, hydrochloride, (S)-
Benzenepropanoic acid, β-amino-, ethyl ester, hydrochloride, (βS)-
(S)-3-Amino-3-phenylpropanoic acid ethyl ester hydrochloride
Identifiers:
SMILES:
CCOC(=O)C[C@H](N)c1ccccc1.Cl
InChI:
InChI=1S/C11H15NO2.ClH/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H/t10-;/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 | 229.71 g/mol | CAS Common Chemistry |
| 229.70700000000005 g/mol | RDKit | |
| 229.086956432 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)CC(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2.ClH/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ATSZQDTVNRNXKB-PPHPATTJSA-N | CAS Common Chemistry |
| Name | Benzenepropanoic acid, β-amino-, ethyl ester, hydrochloride (1:1), (βS)- | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.0614000000000003 | RDKit |
| Molar Refractivity | 61.86840000000004 | RDKit |
