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D-Serine, Methyl Ester, Hydrochloride (1:1)
CAS: 5874-57-7 | C4H10ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5874-57-7
Molecular Formula:
C4H10ClNO3
Molecular Mass:
155.58 g/mol
Names and Synonyms:
D-Serine, Methyl Ester, Hydrochloride (1:1)
D-Serine, methyl ester, hydrochloride (1:1)
Serine, methyl ester, hydrochloride, D-
D-Serine, methyl ester, hydrochloride
Methyl D-serinate hydrochloride
(R)-2-Amino-3-hydroxypropionic acid methyl ester hydrochloride
(R)-Methyl 2-amino-3-hydroxypropanoate hydrochloride
(2R)-3-Hydroxy-l-methoxy-l-oxopropan-2-aminium chloride
Identifiers:
SMILES:
COC(=O)[C@H](N)CO.Cl
InChI:
InChI=1S/C4H9NO3.ClH/c1-8-4(7)3(5)2-6;/h3,6H,2,5H2,1H3;1H/t3-;/m1./s1
Key Properties
Melting Point
152-157 °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 | 155.58 g/mol | CAS Common Chemistry |
| 155.58100000000002 g/mol | RDKit | |
| 155.03492086 g/mol | RDKit | |
| 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/t3-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NDBQJIBNNUJNHA-AENDTGMFSA-N | CAS Common Chemistry |
| Melting Point | 152-157 °C | CAS Common Chemistry |
| Name | D-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 | RDKit |
