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Molecule
(±)-5-Hydroxytryptophan
CAS: 72572-98-6 · C11H12N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72572-98-6
- Molecular Formula
- C11H12N2O3
- Molecular Mass
- 220.23 g/mol
Identifiers
CAS Registry Number
72572-98-6
SMILES
NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChI Key
LDCYZAJDBXYCGN-UHFFFAOYSA-N
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)
Names and Synonyms
- (±)-5-Hydroxytryptophan Synonym
- 2-Amino-3-(5-hydroxy-1H-indol-3-yl)propanoicacid Synonym
- Tryptophan, 5-hydroxy- Synonym
- 5-Hydroxytryptophan Synonym
- 5-Hydroxytryptophane Synonym
- 5-HTP Synonym
- (±)-5-Hydroxytryptophan Synonym
- 5-Hydroxy-DL-tryptophan Synonym
- DL-Hydroxytryptophan Synonym
- DL-5-HTP Synonym
- DL-5-Hydroxytryptophan Synonym
- NSC 92523 Synonym
- 2-Amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.23 g/mol | CAS Common Chemistry |
| 220.22799999999998 g/mol | RDKit | |
| 220.228 g/mol | RDKit | |
| 221.236 g/mol | chempirical lib | |
| 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 |
| 99.34 Ų | RDKit | |
| 95.55 Ų | chempirical lib | |
| LogP | 0.8279000000000003 | RDKit |
| 0.8279 | RDKit | |
| 0.91 | chempirical lib | |
| Molar Refractivity | 59.278700000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 220.084792244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 220.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2O3.
