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Molecule
3-Hydroxykynurenine
CAS: 2147-61-7 · C10H12N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2147-61-7
- Molecular Formula
- C10H12N2O4
- Molecular Mass
- 224.22 g/mol
Identifiers
CAS Registry Number
2147-61-7
SMILES
Nc1c(O)cccc1C(=O)CC(N)C(=O)O
InChI Key
VCKPUUFAIGNJHC-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Hydroxykynurenine Synonym
- Benzenebutanoic acid, α,2-diamino-3-hydroxy-γ-oxo- Synonym
- Alanine, 3-(3-hydroxyanthraniloyl)- Synonym
- α,2-Diamino-3-hydroxy-γ-oxobenzenebutanoic acid Synonym
- Hydroxykynurenine Synonym
- 3-Hydroxykynurenine Synonym
- 3-Hydroxy-DL-kynurenine Synonym
- DL-3-Hydroxykynurenine Synonym
- 2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.22 g/mol | CAS Common Chemistry |
| 224.21599999999995 g/mol | RDKit | |
| 224.216 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 |
| -0.0409 | RDKit | |
| Molar Refractivity | 57.07790000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 224.079706864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 224.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O4.
