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Benzenebutanoic Acid, Β-Amino-, Hydrochloride (1:1), (Βs)-
CAS: 138165-77-2 | C10H14ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
138165-77-2
Molecular Formula:
C10H14ClNO2
Molecular Mass:
215.68 g/mol
Names and Synonyms:
Benzenebutanoic Acid, Β-Amino-, Hydrochloride (1:1), (Βs)-
Benzenebutanoic acid, β-amino-, hydrochloride (1:1), (βS)-
Benzenebutanoic acid, β-amino-, hydrochloride, (S)-
Benzenebutanoic acid, β-amino-, hydrochloride, (βS)-
(S)-3-Amino-4-phenylbutyric acid hydrochloride
(S)-β-Aminobenzenebutanoic acid hydrochloride
(S)-3-Amino-4-phenylbutanoic acid hydrochloride
Identifiers:
SMILES:
Cl.N[C@H](CC(=O)O)Cc1ccccc1
InChI:
InChI=1S/C10H13NO2.ClH/c11-9(7-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H/t9-;/m0./s1
Key Properties
Melting Point
176-178 °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 | 215.68 g/mol | CAS Common Chemistry |
| 215.071306368 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)CC(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2.ClH/c11-9(7-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H/t9-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQTMGKGSJOPWJW-FVGYRXGTSA-N | CAS Common Chemistry |
| Melting Point | 176-178 °C | CAS Common Chemistry |
| Name | Benzenebutanoic acid, β-amino-, hydrochloride (1:1), (βS)- | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.4529 | RDKit |
| Molar Refractivity | 57.62220000000003 | RDKit |
