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(±)-5-Hydroxytryptophan
CAS: 114-03-4 | C11H12N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114-03-4
Molecular Formula:
C11H12N2O3
Molecular Mass:
220.23 g/mol
Names and Synonyms:
(±)-5-Hydroxytryptophan
Tryptophan, 5-hydroxy-
5-Hydroxytryptophan
5-Hydroxytryptophane
5-HTP
(±)-5-Hydroxytryptophan
5-Hydroxy-DL-tryptophan
DL-Hydroxytryptophan
DL-5-HTP
DL-5-Hydroxytryptophan
NSC 92523
2-Amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
2-Amino-3-(5-hydroxy-1H-indol-3-yl)propanoicacid
Identifiers:
SMILES:
NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChI:
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)
Key Properties
Melting Point
298 °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 | 220.23 g/mol | CAS Common Chemistry |
| 220.22799999999998 g/mol | RDKit | |
| 220.084792244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CNC=2C=CC(O)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=LDCYZAJDBXYCGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 298 °C (decomp) | CAS Common Chemistry |
| Name | (±)-5-Hydroxytryptophan | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.34000000000002 Ų | RDKit |
| LogP | 0.8279000000000003 | RDKit |
| Molar Refractivity | 59.278700000000015 | RDKit |
