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L-Ornithine, 2-Oxopentanedioate (1:1)
CAS: 5191-97-9 | C10H18N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5191-97-9
Molecular Formula:
C10H18N2O7
Molecular Mass:
278.26 g/mol
Names and Synonyms:
L-Ornithine, 2-Oxopentanedioate (1:1)
L-Ornithine, 2-oxopentanedioate (1:1)
Glutaric acid, 2-oxo-, compd. with L-ornithine (1:1)
Pentanedioic acid, 2-oxo-, compd. with L-ornithine (1:1)
Ornithine α-ketoglutarate (1:1)
Identifiers:
SMILES:
NCCC[C@H](N)C(=O)O.O=C(O)CCC(=O)C(=O)O
InChI:
InChI=1S/C5H12N2O2.C5H6O5/c6-3-1-2-4(7)5(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,6-7H2,(H,8,9);1-2H2,(H,7,8)(H,9,10)/t4-;/m0./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 | 278.26 g/mol | CAS Common Chemistry |
| 278.26099999999997 g/mol | RDKit | |
| 278.111400916 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)CCC(=O)O.O=C(O)C(N)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2O2.C5H6O5/c6-3-1-2-4(7)5(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,6-7H2,(H,8,9);1-2H2,(H,7,8)(H,9,10)/t4-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SLPUVFBNQHVEEU-WCCKRBBISA-N | CAS Common Chemistry |
| Name | L-Ornithine, 2-oxopentanedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 181.01 Ų | RDKit |
| LogP | -1.357899999999997 | RDKit |
| Molar Refractivity | 63.412200000000006 | RDKit |
