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L-Threonine, Methyl Ester, Hydrochloride (1:1)
CAS: 39994-75-7 | C5H12ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39994-75-7
Molecular Formula:
C5H12ClNO3
Molecular Mass:
169.61 g/mol
Names and Synonyms:
L-Threonine, Methyl Ester, Hydrochloride (1:1)
L-Threonine, methyl ester, hydrochloride (1:1)
L-Threonine, methyl ester, hydrochloride
Threonine, methyl ester, hydrochloride, L-
Methyl L-threoninate hydrochloride
Methyl (2S,3R)-2-amino-3-hydroxybutanoate hydrochloride
(2S,3R)-2-Amino-3-hydroxybutanoic acid methyl ester hydrochloride
Identifiers:
SMILES:
COC(=O)[C@@H](N)[C@@H](C)O.Cl
InChI:
InChI=1S/C5H11NO3.ClH/c1-3(7)4(6)5(8)9-2;/h3-4,7H,6H2,1-2H3;1H/t3-,4+;/m1./s1
Key Properties
Melting Point
122-124 °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 | 169.61 g/mol | CAS Common Chemistry |
| 169.60800000000003 g/mol | RDKit | |
| 169.050570924 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(N)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO3.ClH/c1-3(7)4(6)5(8)9-2;/h3-4,7H,6H2,1-2H3;1H/t3-,4+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OZSJLLVVZFTDEY-HJXLNUONSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | L-Threonine, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | -0.7107000000000002 | RDKit |
| Molar Refractivity | 38.92020000000001 | RDKit |
