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Molsidomine
CAS: 25717-80-0 | C9H14N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25717-80-0
Molecular Formula:
C9H14N4O4
Molecular Mass:
242.23 g/mol
Names and Synonyms:
Molsidomine
Corvaton
Molsidomine
Morial
1,2,3-Oxadiazolium, 5-[(ethoxycarbonyl)amino]-3-(4-morpholinyl)-, inner salt
Sydnone imine, N-carboxy-3-morpholino-, ethyl ester
Sydnone imine, N-(ethoxycarbonyl)-3-(4-morpholinyl)-
N-Ethoxycarbonyl-3-morpholinosydnonimine
N-(Ethoxycarbonyl)-3-morpholinosydnone imine
SIN 10
SIN 10 (pharmaceutical)
Sydnopharm
Corraton
Morsydomine
Corvasal
Molsidolat
CAS 276
Motazomin
Coruno
Molsicor
Identifiers:
SMILES:
CCOC(=O)N=c1c[n+](N2CCOCC2)[n-]o1
InChI:
InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3
Key Properties
Melting Point
140.5 °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 | 242.23 g/mol | CAS Common Chemistry |
| 242.23499999999993 g/mol | RDKit | |
| 242.101504928 g/mol | RDKit | |
| Canonical SMILES | O=C([N-]C=1ON=[N+](C1)N2CCOCC2)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLFWDASMENKTKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140.5 °C | CAS Common Chemistry |
| Name | Molsidomine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.25000000000001 Ų | RDKit |
| LogP | -1.450299999999998 | RDKit |
| Molar Refractivity | 53.57800000000003 | RDKit |
