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Molecule
L-Ornithine, Ethyl Ester, Hydrochloride (1:2)
CAS: 84772-29-2 · C7H18Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84772-29-2
- Molecular Formula
- C7H18Cl2N2O2
- Molecular Mass
- 233.14 g/mol
Identifiers
CAS Registry Number
84772-29-2
SMILES
CCOC(=O)[C@@H](N)CCCN.Cl.Cl
InChI Key
FGDABGPSQJJTDH-ILKKLZGPSA-N
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
Names and Synonyms
- L-Ornithine, Ethyl Ester, Hydrochloride (1:2) Systematic Name
- L-Ornithine, ethyl ester, hydrochloride (1:2) Synonym
- L-Ornithine, ethyl ester, dihydrochloride Synonym
- (S)-Ethyl 2,5-diaminopentanoate dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.14 g/mol | CAS Common Chemistry |
| 233.139 g/mol | RDKit | |
| 233.133 g/mol | chempirical lib | |
| 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 |
| 0.4593 | RDKit | |
| Molar Refractivity | 57.39280000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 232.074533176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 233.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H18Cl2N2O2.
