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Molecule
L-Ornithine, N5-[Imino(Nitroamino)Methyl]-, Methyl Ester, Hydrochloride (1:1)
CAS: 51298-62-5 · C7H16ClN5O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51298-62-5
- Molecular Formula
- C7H16ClN5O4
- Molecular Mass
- 269.69 g/mol
Identifiers
CAS Registry Number
51298-62-5
SMILES
COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-].Cl
InChI Key
QBNXAGZYLSRPJK-JEDNCBNOSA-N
InChI
InChI=1S/C7H15N5O4.ClH/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15;/h5H,2-4,8H2,1H3,(H3,9,10,11);1H/t5-;/m0./s1
Names and Synonyms
- L-Ornithine, N5-[Imino(Nitroamino)Methyl]-, Methyl Ester, Hydrochloride (1:1) Systematic Name
- L-Ornithine, N5-[imino(nitroamino)methyl]-, methyl ester, hydrochloride (1:1) Synonym
- L-Ornithine, N5-[imino(nitroamino)methyl]-, methyl ester, monohydrochloride Synonym
- Nitroarginine methyl ester hydrochloride Synonym
- NG-Nitroarginine methyl ester hydrochloride Synonym
- L-NAME hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.69 g/mol | CAS Common Chemistry |
| 269.689 g/mol | RDKit | |
| 269.686 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CCCNC(=N)NN(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H15N5O4.ClH/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15;/h5H,2-4,8H2,1H3,(H3,9,10,11);1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QBNXAGZYLSRPJK-JEDNCBNOSA-N | CAS Common Chemistry |
| Name | L-Ornithine, N5-[imino(nitroamino)methyl]-, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 143.37 Ų | RDKit |
| LogP | -1.0056299999999991 | RDKit |
| -1.0056 | RDKit | |
| Molar Refractivity | 62.33290000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 269.089081672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 269.69 g/mol. Edit any field — others recompute live.
