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Molecule
O-(Phenylmethyl)Serine
CAS: 5445-44-3 · C10H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5445-44-3
- Molecular Formula
- C10H13NO3
- Molecular Mass
- 195.22 g/mol
Identifiers
CAS Registry Number
5445-44-3
SMILES
NC(COCc1ccccc1)C(=O)O
InChI Key
IDGQXGPQOGUGIX-UHFFFAOYSA-N
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)
Names and Synonyms
- O-(Phenylmethyl)Serine Common Name
- Serine, O-(phenylmethyl)- Synonym
- Alanine, 3-(benzyloxy)-, DL- Synonym
- DL-Serine, O-(phenylmethyl)- Synonym
- O-(Phenylmethyl)serine Synonym
- Benzyl-DL-serine Synonym
- Alanine, 3-(phenylmethoxy)- Synonym
- NSC 22028 Synonym
- 2-Amino-3-(benzyloxy)propanoic acid Synonym
- 2-Amino-3-benzyloxy-propionic acid Synonym
- 3-Benzyloxy-DL-alanine Synonym
- 2-Amino-3-phenylmethoxypropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.218 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 195.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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20
0 ppm
| 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 = 195.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO3.
