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Molecule
L-Arginine, Ethyl Ester, Hydrochloride (1:2)
CAS: 36589-29-4 · C8H20Cl2N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36589-29-4
- Molecular Formula
- C8H20Cl2N4O2
- Molecular Mass
- 275.18 g/mol
Identifiers
CAS Registry Number
36589-29-4
SMILES
CCOC(=O)[C@@H](N)CCCNC(=N)N.Cl.Cl
InChI Key
RPFXMGGIQREZOH-ILKKLZGPSA-N
InChI
InChI=1S/C8H18N4O2.2ClH/c1-2-14-7(13)6(9)4-3-5-12-8(10)11;;/h6H,2-5,9H2,1H3,(H4,10,11,12);2*1H/t6-;;/m0../s1
Names and Synonyms
- L-Arginine, Ethyl Ester, Hydrochloride (1:2) Systematic Name
- L-Arginine, ethyl ester, hydrochloride (1:2) Synonym
- L-Arginine, ethyl ester, dihydrochloride Synonym
- Arginine ethyl ester dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.18 g/mol | CAS Common Chemistry |
| 275.174 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)C(N)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N4O2.2ClH/c1-2-14-7(13)6(9)4-3-5-12-8(10)11;;/h6H,2-5,9H2,1H3,(H4,10,11,12);2*1H/t6-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RPFXMGGIQREZOH-ILKKLZGPSA-N | CAS Common Chemistry |
| Name | L-Arginine, ethyl ester, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.21999999999998 Ų | RDKit |
| 114.22 Ų | RDKit | |
| LogP | -0.01633000000000029 | RDKit |
| -0.0163 | RDKit | |
| Molar Refractivity | 68.2552 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 274.09633124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 275.18 g/mol. Edit any field — others recompute live.
