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Ornithine
CAS: 70-26-8 | C5H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70-26-8
Molecular Formula:
C5H12N2O2
Molecular Weight:
132.163 g/mol
Names and Synonyms:
Ornithine
(2S)-2,5-Diaminopentanoic acid
L-Norvaline, 5-amino-
(+)-S-Ornithine
(S)-α,δ-Diaminovaleric acid
(S)-Ornithine
(S)-2,5-Diaminopentanoic acid
L-(-)-Ornithine
Ornithine
Pentanoic acid, 2,5-diamino-, (S)-
Ornithine, L-
L-Ornithine
Identifiers:
SMILES:
NCCC[C@H](N)C(=O)O
InChI:
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ornithine None | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)CCCN None | Legacy Database |
| cas-inchi | InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N None | Legacy Database |
| cas-melting-point | 140 °C None | Legacy Database |
| cas-name | L-(-)-Ornithine None | Legacy Database |
| wikipedia-name | Ornithine None | Legacy Database |
| LogP | -0.8627999999999991 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.163 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.089877624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 89.34 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.89959999999999 | RDKit |
