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L-Ornithine, Ethyl Ester, Hydrochloride (1:2)
CAS: 84772-29-2 | C7H18Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84772-29-2
Molecular Formula:
C7H18Cl2N2O2
Molecular Mass:
233.14 g/mol
Names and Synonyms:
L-Ornithine, Ethyl Ester, Hydrochloride (1:2)
L-Ornithine, ethyl ester, hydrochloride (1:2)
L-Ornithine, ethyl ester, dihydrochloride
(S)-Ethyl 2,5-diaminopentanoate dihydrochloride
Identifiers:
SMILES:
CCOC(=O)[C@@H](N)CCCN.Cl.Cl
InChI:
InChI=1S/C7H16N2O2.2ClH/c1-2-11-7(10)6(9)4-3-5-8;;/h6H,2-5,8-9H2,1H3;2*1H/t6-;;/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 | 233.14 g/mol | CAS Common Chemistry |
| 233.139 g/mol | RDKit | |
| 232.074533176 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(N)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N2O2.2ClH/c1-2-11-7(10)6(9)4-3-5-8;;/h6H,2-5,8-9H2,1H3;2*1H/t6-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FGDABGPSQJJTDH-ILKKLZGPSA-N | CAS Common Chemistry |
| Name | L-Ornithine, ethyl ester, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.34 Ų | RDKit |
| LogP | 0.45929999999999943 | RDKit |
| Molar Refractivity | 57.39280000000002 | RDKit |
