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Molecule
Kynurenine
CAS: 343-65-7 · C10H12N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 343-65-7
- Molecular Formula
- C10H12N2O3
- Molecular Mass
- 208.22 g/mol
Identifiers
CAS Registry Number
343-65-7
SMILES
Nc1ccccc1C(=O)CC(N)C(=O)O
InChI Key
YGPSJZOEDVAXAB-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)
Names and Synonyms
- Kynurenine Synonym
- 3-Anthraniloylalanine Synonym
- Benzenebutanoic acid, α,2-diamino-γ-oxo- Synonym
- Alanine, 3-anthraniloyl- Synonym
- α,2-Diamino-γ-oxobenzenebutanoic acid Synonym
- Kynurenine Synonym
- Kynurenin Synonym
- DL-Kynurenine Synonym
- (±)-Kynurenine Synonym
- dl-Kynurenine Synonym
- 3-Anthraniloyl-DL-alanine Synonym
- 2-Amino-4-(2-aminophenyl)-4-oxobutanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.22 g/mol | CAS Common Chemistry |
| 208.21699999999998 g/mol | RDKit | |
| 208.217 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Kynurenine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC(=O)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=YGPSJZOEDVAXAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191 °C (decomp) | CAS Common Chemistry |
| Name | Kynurenine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.41000000000001 Ų | RDKit |
| 106.41 Ų | RDKit | |
| LogP | 0.2535000000000001 | RDKit |
| 0.2535 | RDKit | |
| Molar Refractivity | 55.41310000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 208.084792244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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 = 208.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O3.
