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L-Ornithine, N5-[Imino(Nitroamino)Methyl]-, Methyl Ester, Hydrochloride (1:1)
CAS: 51298-62-5 | C7H16ClN5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51298-62-5
Molecular Formula:
C7H16ClN5O4
Molecular Mass:
269.69 g/mol
Names and Synonyms:
L-Ornithine, N5-[Imino(Nitroamino)Methyl]-, Methyl Ester, Hydrochloride (1:1)
L-Ornithine, N5-[imino(nitroamino)methyl]-, methyl ester, hydrochloride (1:1)
L-Ornithine, N5-[imino(nitroamino)methyl]-, methyl ester, monohydrochloride
Nitroarginine methyl ester hydrochloride
NG-Nitroarginine methyl ester hydrochloride
L-NAME hydrochloride
Identifiers:
SMILES:
COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-].Cl
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
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 | 269.69 g/mol | CAS Common Chemistry |
| 269.689 g/mol | RDKit | |
| 269.089081672 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 62.33290000000001 | RDKit |
