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D-Kynurenine
CAS: 13441-51-5 | C10H12N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13441-51-5
Molecular Formula:
C10H12N2O3
Molecular Mass:
208.22 g/mol
Names and Synonyms:
D-Kynurenine
Benzenebutanoic acid, α,2-diamino-γ-oxo-, (αR)-
Alanine, 3-anthraniloyl-, D-
Benzenebutanoic acid, α,2-diamino-γ-oxo-, (R)-
(αR)-α,2-Diamino-γ-oxobenzenebutanoic acid
D-Kynurenine
Identifiers:
SMILES:
Nc1ccccc1C(=O)C[C@@H](N)C(=O)O
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)/t8-/m1/s1
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 | 208.22 g/mol | CAS Common Chemistry |
| 208.21699999999998 g/mol | RDKit | |
| 208.084792244 g/mol | RDKit | |
| 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)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YGPSJZOEDVAXAB-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | D-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 |
| LogP | 0.2535000000000001 | RDKit |
| Molar Refractivity | 55.41310000000001 | RDKit |
