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5-Fluoro-Dl-Tryptophan
CAS: 154-08-5 | C11H11FN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154-08-5
Molecular Formula:
C11H11FN2O2
Molecular Mass:
222.22 g/mol
Names and Synonyms:
5-Fluoro-Dl-Tryptophan
Tryptophan, 5-fluoro-
Tryptophan, 5-fluoro-, DL-
DL-Tryptophan, 5-fluoro-
5-Fluorotryptophan
5-Fluoro-DL-tryptophan
DL-5-Fluorotryptophan
NSC 9363
2-Amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid
Identifiers:
SMILES:
NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O
InChI:
InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)
Key Properties
Melting Point
264-265 °C (decomp)
CAS Common Chemistry
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 | 222.22 g/mol | CAS Common Chemistry |
| 222.21899999999997 g/mol | RDKit | |
| 222.080455812 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CNC=2C=CC(F)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=INPQIVHQSQUEAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264-265 °C (decomp) | CAS Common Chemistry |
| Name | 5-Fluoro-DL-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.11 Ų | RDKit |
| LogP | 1.2614000000000003 | RDKit |
| Molar Refractivity | 57.57190000000001 | RDKit |
