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Nitroarginine
CAS: 2149-70-4 | C6H13N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2149-70-4
Molecular Formula:
C6H13N5O4
Molecular Mass:
219.20 g/mol
Names and Synonyms:
Nitroarginine
Nitro-L-arginine
NG-Nitroarginine
Nitroarginine
L-Ornithine, N5-[imino(nitroamino)methyl]-
Ornithine, N5-(nitroamidino)-, L-
N5-[Imino(nitroamino)methyl]-L-ornithine
ω-Nitro-L-arginine
ω-Nitroarginine
(+)-NG-Nitroarginine
L-Arginine, ω-nitro-
L-Arginine, NG-nitro-
L-NG-Nitroarginine
Nω-Nitro-L-arginine
NOLA
Nω-Nitro-L-arginine
NG-Nitro-L-arginine
NSC 53662
L-NNA
L-NOARG
(2S)-2-Amino-5-(N′-nitrocarbamimidamido)pentanoic acid
(2S)-5-[[Amino(nitramido)methylidene]amino]-2-azaniumylpentanoate
Identifiers:
SMILES:
N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChI:
InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
Key Properties
Melting Point
227-228 °C
CAS Common Chemistry
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 | 219.20 g/mol | CAS Common Chemistry |
| 219.20100000000002 g/mol | RDKit | |
| 219.096753896 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitroarginine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCCNC(=N)NN(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MRAUNPAHJZDYCK-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C | CAS Common Chemistry |
| Name | Nω-Nitro-L-arginine | CAS Common Chemistry |
| Nitroarginine | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 154.37 Ų | RDKit |
| LogP | -1.5158299999999985 | RDKit |
| Molar Refractivity | 50.7047 | RDKit |
