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5-Hydroxyindoleacetic Acid
CAS: 1321-73-9 | C10H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1321-73-9
Molecular Formula:
C10H9NO3
Molecular Mass:
191.19 g/mol
Names and Synonyms:
5-Hydroxyindoleacetic Acid
1H-Indole-3-acetic acid, 5-hydroxy-
Indole-3-acetic acid, 5-hydroxy-
5-Hydroxy-1H-indole-3-acetic acid
5-Hydroxyindoleacetic acid
5-Hydroxyindole-3-acetic acid
5-HIAA
5-Hydroxyindol-3-ylacetic acid
5-Oxyindoleacetic acid
5-Hydroxy-3-indolylacetate
5-Hydroxyheteroauxin
5-Hydroxy-IAA
NSC 90432
(5-Hydroxy-1H-indol-3-yl)acetic acid
2-(5-Hydroxy-1H-indol-3-yl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1c[nH]c2ccc(O)cc12
InChI:
InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
Key Properties
Melting Point
162 °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 | 191.19 g/mol | CAS Common Chemistry |
| 191.186 g/mol | RDKit | |
| 191.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CNC=2C=CC(O)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C (decomp) | CAS Common Chemistry |
| Name | 5-Hydroxyindoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.32 Ų | RDKit |
| LogP | 1.5006 | RDKit |
| Molar Refractivity | 51.30330000000002 | RDKit |
