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Molecule
Serine, Methyl Ester, Hydrochloride (1:1)
CAS: 5619-04-5 · C4H10ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5619-04-5
- Molecular Formula
- C4H10ClNO3
- Molecular Mass
- 155.58 g/mol
Identifiers
CAS Registry Number
5619-04-5
SMILES
COC(=O)C(N)CO.Cl
InChI Key
NDBQJIBNNUJNHA-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO3.ClH/c1-8-4(7)3(5)2-6;/h3,6H,2,5H2,1H3;1H
Names and Synonyms
- Serine, Methyl Ester, Hydrochloride (1:1) Synonym
- Serine, methyl ester, hydrochloride (1:1) Synonym
- Serine, methyl ester, hydrochloride, DL- Synonym
- DL-Serine, methyl ester, hydrochloride Synonym
- Serine, methyl ester, hydrochloride Synonym
- Methyl 2-amino-3-hydroxypropionate hydrochloride Synonym
- Methyl D,L-serinate hydrochloride Synonym
- Methyl 2-amino-3-hydroxypropanoate hydrochloride Synonym
- 2-Amino-3-hydroxy-propionic acid methyl ester; hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.58 g/mol | CAS Common Chemistry |
| 155.58100000000002 g/mol | RDKit | |
| 155.581 g/mol | RDKit | |
| 155.578 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO3.ClH/c1-8-4(7)3(5)2-6;/h3,6H,2,5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NDBQJIBNNUJNHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-134 °C | CAS Common Chemistry |
| Name | Serine, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | -1.0992 | RDKit |
| Molar Refractivity | 34.3252 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 155.03492086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 155.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10ClNO3.
