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Levosimendan
CAS: 141505-33-1 | C14H12N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141505-33-1
Molecular Formula:
C14H12N6O
Molecular Mass:
280.29 g/mol
Names and Synonyms:
Levosimendan
Propanedinitrile, [[4-[(4R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl]phenyl]hydrazono]-
Propanedinitrile, 2-[2-[4-[(4R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl]phenyl]hydrazinylidene]-
Propanedinitrile, [[4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl]hydrazono]-, (R)-
2-[2-[4-[(4R)-1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl]phenyl]hydrazinylidene]propanedinitrile
Levosimendan
(R)-Simendan
OR 1259
Simdax
(-)-OR 1259
2-[[4-[(4R)-4-Methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile
Identifiers:
SMILES:
C[C@@H]1CC(O)=NN=C1c1ccc(NN=C(C#N)C#N)cc1
InChI:
InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/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 | 280.29 g/mol | CAS Common Chemistry |
| 280.291 g/mol | RDKit | |
| 280.10725900399996 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=NNC=1C=CC(=CC1)C2=NNC(=O)CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WHXMKTBCFHIYNQ-SECBINFHSA-N | CAS Common Chemistry |
| Name | Levosimendan | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.91999999999999 Ų | RDKit |
| LogP | 2.2020600000000004 | RDKit |
| Molar Refractivity | 79.10750000000003 | RDKit |
