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Molecule
L-Ornithine, Methyl Ester, Hydrochloride (1:2)
CAS: 40216-82-8 · C6H16Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40216-82-8
- Molecular Formula
- C6H16Cl2N2O2
- Molecular Mass
- 219.11 g/mol
Identifiers
CAS Registry Number
40216-82-8
SMILES
COC(=O)[C@@H](N)CCCN.Cl.Cl
InChI Key
SNFZNVWAQDVFAK-XRIGFGBMSA-N
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
Names and Synonyms
- L-Ornithine, Methyl Ester, Hydrochloride (1:2) Synonym
- L-Ornithine, methyl ester, hydrochloride (1:2) Synonym
- L-Ornithine, methyl ester, dihydrochloride Synonym
- Ornithine, methyl ester, dihydrochloride, L- Synonym
- (S)-Methyl 2,5-diaminopentanoate dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.11 g/mol | CAS Common Chemistry |
| 219.11200000000002 g/mol | RDKit | |
| 219.112 g/mol | RDKit | |
| 219.106 g/mol | chempirical lib | |
| 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 |
| 0.0692 | RDKit | |
| Molar Refractivity | 52.775800000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 218.058883112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 219.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H16Cl2N2O2.
