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Molecule
4-Amino-Dl-Phenylalanine
CAS: 2922-41-0 · C9H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2922-41-0
- Molecular Formula
- C9H12N2O2
- Molecular Mass
- 180.21 g/mol
Identifiers
CAS Registry Number
2922-41-0
SMILES
Nc1ccc(CC(N)C(=O)O)cc1
InChI Key
CMUHFUGDYMFHEI-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)
Names and Synonyms
- 4-Amino-Dl-Phenylalanine Synonym
- Phenylalanine, 4-amino- Synonym
- Alanine, 3-(p-aminophenyl)-, DL- Synonym
- DL-Phenylalanine, 4-amino- Synonym
- 4-Aminophenylalanine Synonym
- DL-p-Aminophenylalanine Synonym
- DL-4-Aminophenylalanine Synonym
- 4-Amino-DL-phenylalanine Synonym
- p-Amino-DL-phenylalanine Synonym
- NSC 21918 Synonym
- NSC 29446 Synonym
- 2-Amino-3-(4-aminophenyl)propanoic acid Synonym
- 2-Amino-3-(4-aminophenyl)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.21 g/mol | CAS Common Chemistry |
| 180.20700000000002 g/mol | RDKit | |
| 180.207 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=CMUHFUGDYMFHEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242-245 °C | CAS Common Chemistry |
| Name | 4-Amino-DL-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.34 Ų | RDKit |
| LogP | 0.22319999999999962 | RDKit |
| 0.2232 | RDKit | |
| Molar Refractivity | 50.1696 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 180.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 180.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2O2.
