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6-Chloro-L-Tryptophan
CAS: 33468-35-8 | C11H11ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33468-35-8
Molecular Formula:
C11H11ClN2O2
Molecular Mass:
238.67 g/mol
Names and Synonyms:
6-Chloro-L-Tryptophan
L-Tryptophan, 6-chloro-
Tryptophan, 6-chloro-, L-
6-Chloro-L-tryptophan
6-Chlorotryptophan
L-6-Chlorotryptophan
(S)-2-Amino-3-(6-chloro-1H-indol-3-yl)propanoic acid
(2S)-2-Amino-3-(6-chloro-1H-indol-3-yl)propanoic acid
Identifiers:
SMILES:
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O
InChI:
InChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
Key Properties
Melting Point
248-253 °C
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 | 238.67 g/mol | CAS Common Chemistry |
| 238.67399999999998 g/mol | RDKit | |
| 238.050905272 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CNC=2C=C(Cl)C=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FICLVQOYKYBXFN-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 248-253 °C | CAS Common Chemistry |
| Name | 6-Chloro-L-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 | 1.7757 | RDKit |
| Molar Refractivity | 62.62390000000001 | RDKit |
