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Molecule
Tryptophan, Methyl Ester, Hydrochloride (1:1)
CAS: 5619-09-0 · C12H15ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5619-09-0
- Molecular Formula
- C12H15ClN2O2
- Molecular Mass
- 254.72 g/mol
Identifiers
CAS Registry Number
5619-09-0
SMILES
COC(=O)C(N)Cc1c[nH]c2ccccc12.Cl
InChI Key
XNFNGGQRDXFYMM-UHFFFAOYSA-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
Names and Synonyms
- Tryptophan, Methyl Ester, Hydrochloride (1:1) Synonym
- Tryptophan, methyl ester, hydrochloride (1:1) Synonym
- Tryptophan, methyl ester, hydrochloride, DL- Synonym
- DL-Tryptophan, methyl ester, monohydrochloride Synonym
- Tryptophan, methyl ester, monohydrochloride Synonym
- DL-Methyl tryptophanate monohydrochloride Synonym
- NSC 34498 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 | CAS Common Chemistry |
| InChI Key | InChIKey=XNFNGGQRDXFYMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 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...
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200 ppm
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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.
External Resources
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MW = 254.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15ClN2O2.
