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3-Hydroxykynurenine
CAS: 2147-61-7 | C10H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2147-61-7
Molecular Formula:
C10H12N2O4
Molecular Mass:
224.22 g/mol
Names and Synonyms:
3-Hydroxykynurenine
Benzenebutanoic acid, α,2-diamino-3-hydroxy-γ-oxo-
Alanine, 3-(3-hydroxyanthraniloyl)-
α,2-Diamino-3-hydroxy-γ-oxobenzenebutanoic acid
Hydroxykynurenine
3-Hydroxykynurenine
3-Hydroxy-DL-kynurenine
DL-3-Hydroxykynurenine
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoicacid
Identifiers:
SMILES:
Nc1c(O)cccc1C(=O)CC(N)C(=O)O
InChI:
InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)
Key Properties
Melting Point
213 °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 | 224.22 g/mol | CAS Common Chemistry |
| 224.21599999999995 g/mol | RDKit | |
| 224.079706864 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC(=O)C=1C=CC=C(O)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=VCKPUUFAIGNJHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213 °C (decomp) | CAS Common Chemistry |
| Name | 3-Hydroxykynurenine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | -0.04090000000000016 | RDKit |
| Molar Refractivity | 57.07790000000001 | RDKit |
