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Molecule
Dl-Α-Methylphenylalanine
CAS: 1132-26-9 · C10H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1132-26-9
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
1132-26-9
SMILES
CC(N)(Cc1ccccc1)C(=O)O
InChI Key
HYOWVAAEQCNGLE-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13)
Names and Synonyms
- Dl-Α-Methylphenylalanine Common Name
- Phenylalanine, α-methyl- Synonym
- Alanine, 2-methyl-3-phenyl-, DL- Synonym
- DL-Phenylalanine, α-methyl- Synonym
- α-Methylphenylalanine Synonym
- DL-α-Methylphenylalanine Synonym
- α-Methyl-DL-phenylalanine Synonym
- 2-Methyl-3-phenylalanine Synonym
- NSC 11202 Synonym
- 2-Amino-2-methyl-3-phenylpropanoic acid Synonym
- 2-Amino-2-methyl-3-phenylpropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21899999999997 g/mol | RDKit | |
| 179.219 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)(C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HYOWVAAEQCNGLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 293-294 °C | CAS Common Chemistry |
| Name | DL-α-Methylphenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.0311000000000001 | RDKit |
| 1.0311 | RDKit | |
| Molar Refractivity | 50.37420000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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20
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| 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 = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
