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N-Methyl-L-Tryptophan
CAS: 526-31-8 | C12H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
526-31-8
Molecular Formula:
C12H14N2O2
Molecular Mass:
218.26 g/mol
Names and Synonyms:
N-Methyl-L-Tryptophan
L-Tryptophan, N-methyl-
Tryptophan, N-methyl-, L-
N-Methyl-L-tryptophan
L-Abrine
N-Methyltryptophan
Abrine
Abrine (amino acid)
L-N-Methyltryptophan
N-α-Methyl-L-tryptophan
L-(+)-Abrine
(S)-3-(1H-Indol-3-yl)-2-methylaminopropionic acid
NPLC 0233
(2S)-3-(1H-Indol-3-yl)-2-(methylazaniumyl)propanoate
Identifiers:
SMILES:
CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChI:
InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1
Key Properties
Melting Point
289 °C (decomp)
CAS Common Chemistry
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 | 218.26 g/mol | CAS Common Chemistry |
| 218.256 g/mol | RDKit | |
| 218.105527688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CZCIKBSVHDNIDH-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 289 °C (decomp) | CAS Common Chemistry |
| Name | N-Methyl-L-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.12 Ų | RDKit |
| LogP | 1.383 | RDKit |
| Molar Refractivity | 62.48620000000002 | RDKit |
