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Molecule
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
Identifiers
CAS Registry Number
33468-35-8
SMILES
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O
InChI Key
FICLVQOYKYBXFN-VIFPVBQESA-N
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
Names and Synonyms
- 6-Chloro-L-Tryptophan Synonym
- L-Tryptophan, 6-chloro- Synonym
- Tryptophan, 6-chloro-, L- Synonym
- 6-Chloro-L-tryptophan Synonym
- 6-Chlorotryptophan Synonym
- L-6-Chlorotryptophan Synonym
- (S)-2-Amino-3-(6-chloro-1H-indol-3-yl)propanoic acid Synonym
- (2S)-2-Amino-3-(6-chloro-1H-indol-3-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.67 g/mol | CAS Common Chemistry |
| 238.67399999999998 g/mol | RDKit | |
| 238.674 g/mol | RDKit | |
| 239.679 g/mol | chempirical lib | |
| 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 |
| 75.32 Ų | chempirical lib | |
| LogP | 1.7757 | RDKit |
| 1.77 | chempirical lib | |
| Molar Refractivity | 62.62390000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 238.050905272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 238.67 g/mol. Edit any field — others recompute live.
