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2-Methylserine
CAS: 5424-29-3 | C4H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5424-29-3
Molecular Formula:
C4H9NO3
Molecular Mass:
119.12 g/mol
Names and Synonyms:
2-Methylserine
Serine, 2-methyl-
Serine, 2-methyl-, DL-
DL-Serine, 2-methyl-
2-Methylserine
DL-2-Methylserine
DL-α-Methylserine
α-Methyl-DL-serine
2-Methyl-DL-serine
DL-α-(Hydroxymethyl)alanine
α-Methylserine
NSC 11203
NSC 12135
NSC 163492
2-Amino-3-hydroxy-2-methylpropionic acid
2-Amino-3-hydroxy-2-methylpropanoic acid
Identifiers:
SMILES:
CC(N)(CO)C(=O)O
InChI:
InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)
Key Properties
Melting Point
243 °C (decomp) @ Solvent: Ethanol
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 | 119.12 g/mol | CAS Common Chemistry |
| 119.11999999999998 g/mol | RDKit | |
| 119.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=CDUUKBXTEOFITR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Methylserine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | -1.2192999999999998 | RDKit |
| Molar Refractivity | 27.313999999999993 | RDKit |
