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Molecule
L-Tryptophan, Methyl Ester, Hydrochloride (1:1)
CAS: 7524-52-9 · C12H15ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7524-52-9
- Molecular Formula
- C12H15ClN2O2
- Molecular Mass
- 254.72 g/mol
Identifiers
CAS Registry Number
7524-52-9
SMILES
COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl
InChI Key
XNFNGGQRDXFYMM-PPHPATTJSA-N
InChI
InChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H/t10-;/m0./s1
Names and Synonyms
- L-Tryptophan, Methyl Ester, Hydrochloride (1:1) Systematic Name
- L-Tryptophan, methyl ester, hydrochloride (1:1) Synonym
- Tryptophan, methyl ester, monohydrochloride, L- Synonym
- L-Tryptophan, methyl ester, monohydrochloride Synonym
- Tryptophan methyl ester hydrochloride Synonym
- L-Tryptophan methyl ester hydrochloride Synonym
- Methyl L-tryptophanate hydrochloride Synonym
- Tryptophan methyl ester monohydrochloride Synonym
- L-(-)-Tryptophan methyl ester hydrochloride Synonym
- (S)-Tryptophan methyl ester monohydrochloride Synonym
- (S)-Tryptophan methyl ester hydrochloride Synonym
- H-(L)-Trp-OMe hydrochloride Synonym
- Methyl-L-tryptophan hydrochloride Synonym
- (S)-Methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate hydrochloride Synonym
- (S)-Methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.72 g/mol | CAS Common Chemistry |
| 254.71700000000004 g/mol | RDKit | |
| 254.717 g/mol | RDKit | |
| 255.722 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XNFNGGQRDXFYMM-PPHPATTJSA-N | CAS Common Chemistry |
| Melting Point | 220-223 °C | CAS Common Chemistry |
| Name | L-Tryptophan, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.11 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 1.6324999999999994 | RDKit |
| 1.6325 | RDKit | |
| Molar Refractivity | 69.24210000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 254.0822054 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
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MW = 254.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15ClN2O2.
