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P-Azido-L-Phenylalanine
CAS: 33173-53-4 | C9H10N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33173-53-4
Molecular Formula:
C9H10N4O2
Molecular Mass:
206.20 g/mol
Names and Synonyms:
P-Azido-L-Phenylalanine
L-Phenylalanine, 4-azido-
Alanine, 3-(p-azidophenyl)-, L-
4-Azido-L-phenylalanine
p-Azidophenylalanine
p-Azido-L-phenylalanine
4-Azidophenylalanine
(S)-2-Amino-3-(4-azidophenyl)propanoic acid
(2S)-2-Amino-3-(4-azidophenyl)propanoic acid
Identifiers:
SMILES:
[N-]=[N+]=Nc1ccc(C[C@H](N)C(=O)O)cc1
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
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 | 206.20 g/mol | CAS Common Chemistry |
| 206.20499999999996 g/mol | RDKit | |
| 206.08037556 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 |
| LogP | 1.5828 | RDKit |
| Molar Refractivity | 54.563200000000016 | RDKit |
