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D-Tryptophan, Methyl Ester, Hydrochloride (1:1)
CAS: 14907-27-8 | C12H15ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14907-27-8
Molecular Formula:
C12H15ClN2O2
Molecular Mass:
254.72 g/mol
Names and Synonyms:
D-Tryptophan, Methyl Ester, Hydrochloride (1:1)
D-Tryptophan, methyl ester, hydrochloride (1:1)
Tryptophan, methyl ester, monohydrochloride, D-
D-Tryptophan, methyl ester, monohydrochloride
(R)-Tryptophan methyl ester monohydrochloride
Methyl D-tryptophanate hydrochloride
(R)-Tryptophane methyl ester hydrochloride
Methyl-D-tryptophan hydrochloride
(R)-Methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
Identifiers:
SMILES:
COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.Cl
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-;/m1./s1
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 | 254.72 g/mol | CAS Common Chemistry |
| 254.71700000000004 g/mol | RDKit | |
| 254.0822054 g/mol | RDKit | |
| 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-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XNFNGGQRDXFYMM-HNCPQSOCSA-N | CAS Common Chemistry |
| Name | D-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 |
| LogP | 1.6324999999999994 | RDKit |
| Molar Refractivity | 69.24210000000001 | RDKit |
