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L-Methionine, Methyl Ester, Hydrochloride
CAS: 2491-18-1 | C6H14ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2491-18-1
Molecular Formula:
C6H14ClNO2S
Molecular Mass:
199.70 g/mol
Names and Synonyms:
L-Methionine, Methyl Ester, Hydrochloride
L-Methionine, methyl ester, hydrochloride (1:1)
L-Methionine, methyl ester, hydrochloride
Methionine, methyl ester, hydrochloride, L-
Methionine methyl ester hydrochloride
Methyl (S)-methioninate hydrochloride
(S)-Methionine methyl ester hydrochloride
Methyl L-methioninate hydrochloride
NSC 522231
(S)-2-Amino-4-methylsulfanylbutanoic acid methyl ester hydrochloride
Identifiers:
SMILES:
COC(=O)[C@@H](N)CCSC.Cl
InChI:
InChI=1S/C6H13NO2S.ClH/c1-9-6(8)5(7)3-4-10-2;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
Key Properties
Melting Point
159-161 °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 | 199.70 g/mol | CAS Common Chemistry |
| 199.70300000000003 g/mol | RDKit | |
| 199.043377368 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(N)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2S.ClH/c1-9-6(8)5(7)3-4-10-2;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MEVUPUNLVKELNV-JEDNCBNOSA-N | CAS Common Chemistry |
| Melting Point | 159-161 °C | CAS Common Chemistry |
| Name | L-Methionine, methyl ester, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.6616000000000002 | RDKit |
| Molar Refractivity | 50.23840000000003 | RDKit |
