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O-(Phenylmethyl)Serine
CAS: 5445-44-3 | C10H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5445-44-3
Molecular Formula:
C10H13NO3
Molecular Mass:
195.22 g/mol
Names and Synonyms:
O-(Phenylmethyl)Serine
Serine, O-(phenylmethyl)-
Alanine, 3-(benzyloxy)-, DL-
DL-Serine, O-(phenylmethyl)-
O-(Phenylmethyl)serine
Benzyl-DL-serine
Alanine, 3-(phenylmethoxy)-
NSC 22028
2-Amino-3-(benzyloxy)propanoic acid
2-Amino-3-benzyloxy-propionic acid
3-Benzyloxy-DL-alanine
2-Amino-3-phenylmethoxypropanoic acid
Identifiers:
SMILES:
NC(COCc1ccccc1)C(=O)O
InChI:
InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
Key Properties
Melting Point
213 °C (decomp)
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 | 195.22 g/mol | CAS Common Chemistry |
| 195.218 g/mol | RDKit | |
| 195.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)COCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=IDGQXGPQOGUGIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213 °C (decomp) | CAS Common Chemistry |
| Name | O-(Phenylmethyl)serine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.6151 | RDKit |
| Molar Refractivity | 51.709200000000024 | RDKit |
