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L-Ornithine, Methyl Ester, Hydrochloride (1:2)
CAS: 40216-82-8 | C6H16Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40216-82-8
Molecular Formula:
C6H16Cl2N2O2
Molecular Mass:
219.11 g/mol
Names and Synonyms:
L-Ornithine, Methyl Ester, Hydrochloride (1:2)
L-Ornithine, methyl ester, hydrochloride (1:2)
L-Ornithine, methyl ester, dihydrochloride
Ornithine, methyl ester, dihydrochloride, L-
(S)-Methyl 2,5-diaminopentanoate dihydrochloride
Identifiers:
SMILES:
COC(=O)[C@@H](N)CCCN.Cl.Cl
InChI:
InChI=1S/C6H14N2O2.2ClH/c1-10-6(9)5(8)3-2-4-7;;/h5H,2-4,7-8H2,1H3;2*1H/t5-;;/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 | 219.11 g/mol | CAS Common Chemistry |
| 219.11200000000002 g/mol | RDKit | |
| 218.058883112 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(N)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2O2.2ClH/c1-10-6(9)5(8)3-2-4-7;;/h5H,2-4,7-8H2,1H3;2*1H/t5-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SNFZNVWAQDVFAK-XRIGFGBMSA-N | CAS Common Chemistry |
| Name | L-Ornithine, methyl ester, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.34 Ų | RDKit |
| LogP | 0.06919999999999948 | RDKit |
| Molar Refractivity | 52.775800000000025 | RDKit |
