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L-Alanine, Phenylmethyl Ester, Hydrochloride (1:1)
CAS: 5557-83-5 | C10H14ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5557-83-5
Molecular Formula:
C10H14ClNO2
Molecular Mass:
215.68 g/mol
Names and Synonyms:
L-Alanine, Phenylmethyl Ester, Hydrochloride (1:1)
Benzyl L-alaninate hydrochloride
L-Alanine, phenylmethyl ester, hydrochloride (1:1)
Alanine, benzyl ester, hydrochloride, L-
L-Alanine, phenylmethyl ester, hydrochloride
Alanine benzyl ester hydrochloride
L-Alanine benzyl ester hydrochloride
NSC 523831
(S)-Alanine hydrochloride benzyl ester
(S)-Benzyl 2-aminopropanoate hydrochloride
Benzyl alaninate hydrochloride
L-Alanine benzyl ester hydrogen chloride
Identifiers:
SMILES:
C[C@H](N)C(=O)OCc1ccccc1.Cl
InChI:
InChI=1S/C10H13NO2.ClH/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;/h2-6,8H,7,11H2,1H3;1H/t8-;/m0./s1
Key Properties
Melting Point
140 °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(OCC=1C=CC=CC1)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2.ClH/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;/h2-6,8H,7,11H2,1H3;1H/t8-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RLMHWGDKMJIEHH-QRPNPIFTSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | L-Alanine, phenylmethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| LogP | 1.4987999999999997 | RDKit |
| Molar Refractivity | 57.13540000000003 | RDKit |
