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Molecule
L-Threonine, Methyl Ester, Hydrochloride (1:1)
CAS: 39994-75-7 · C5H12ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39994-75-7
- Molecular Formula
- C5H12ClNO3
- Molecular Mass
- 169.61 g/mol
Identifiers
CAS Registry Number
39994-75-7
SMILES
COC(=O)[C@@H](N)[C@@H](C)O.Cl
InChI Key
OZSJLLVVZFTDEY-HJXLNUONSA-N
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
Names and Synonyms
- L-Threonine, Methyl Ester, Hydrochloride (1:1) Synonym
- L-Threonine, methyl ester, hydrochloride (1:1) Synonym
- L-Threonine, methyl ester, hydrochloride Synonym
- Threonine, methyl ester, hydrochloride, L- Synonym
- Methyl L-threoninate hydrochloride Synonym
- Methyl (2S,3R)-2-amino-3-hydroxybutanoate hydrochloride Synonym
- (2S,3R)-2-Amino-3-hydroxybutanoic acid methyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.61 g/mol | CAS Common Chemistry |
| 169.60800000000003 g/mol | RDKit | |
| 169.608 g/mol | RDKit | |
| 169.605 g/mol | chempirical lib | |
| 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 |
| -0.7107 | RDKit | |
| Molar Refractivity | 38.92020000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 169.050570924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 169.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12ClNO3.
