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5-Methoxy-Dl-Tryptophan
CAS: 28052-84-8 | C12H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28052-84-8
Molecular Formula:
C12H14N2O3
Molecular Mass:
234.26 g/mol
Names and Synonyms:
5-Methoxy-Dl-Tryptophan
Tryptophan, 5-methoxy-
Tryptophan, 5-methoxy-, DL-
DL-Tryptophan, 5-methoxy-
5-Methoxytryptophan
dl-5-Methoxytryptophan
5-Methoxy-DL-tryptophan
DL-5-Methoxytryptophan
2-Amino-3-(5-methoxy-1H-indol-3-yl)propanoicacid
2-Azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate
2-Amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
Identifiers:
SMILES:
COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChI:
InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
Key Properties
Melting Point
238-240 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.26 g/mol | CAS Common Chemistry |
| 234.25499999999997 g/mol | RDKit | |
| 234.100442308 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CNC=2C=CC(OC)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=KVNPSKDDJARYKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-240 °C (decomp) | CAS Common Chemistry |
| Name | 5-Methoxy-DL-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.34 Ų | RDKit |
| LogP | 1.1309 | RDKit |
| Molar Refractivity | 64.16590000000002 | RDKit |
