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Molecule
P-Azido-L-Phenylalanine
CAS: 33173-53-4 · C9H10N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33173-53-4
- Molecular Formula
- C9H10N4O2
- Molecular Mass
- 206.20 g/mol
Identifiers
CAS Registry Number
33173-53-4
SMILES
[N-]=[N+]=Nc1ccc(C[C@H](N)C(=O)O)cc1
InChI Key
NEMHIKRLROONTL-QMMMGPOBSA-N
InChI
InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8H,5,10H2,(H,14,15)/t8-/m0/s1
Names and Synonyms
- P-Azido-L-Phenylalanine Common Name
- L-Phenylalanine, 4-azido- Synonym
- Alanine, 3-(p-azidophenyl)-, L- Synonym
- 4-Azido-L-phenylalanine Synonym
- p-Azidophenylalanine Synonym
- p-Azido-L-phenylalanine Synonym
- 4-Azidophenylalanine Synonym
- (S)-2-Amino-3-(4-azidophenyl)propanoic acid Synonym
- (2S)-2-Amino-3-(4-azidophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.20 g/mol | CAS Common Chemistry |
| 206.20499999999996 g/mol | RDKit | |
| 206.205 g/mol | RDKit | |
| Canonical SMILES | [N-]=[N+]=NC1=CC=C(C=C1)CC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8H,5,10H2,(H,14,15)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NEMHIKRLROONTL-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | p-Azido-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.08 Ų | RDKit |
| 111.83 Ų | chempirical lib | |
| LogP | 1.5828 | RDKit |
| Molar Refractivity | 54.563200000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 206.08037556 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 |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 206.20 g/mol. Edit any field — others recompute live.
