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Milrinone
CAS: 78415-72-2 | C12H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78415-72-2
Molecular Formula:
C12H9N3O
Molecular Mass:
211.22 g/mol
Names and Synonyms:
Milrinone
[3,4′-Bipyridine]-5-carbonitrile, 1,6-dihydro-2-methyl-6-oxo-
1,6-Dihydro-2-methyl-6-oxo[3,4′-bipyridine]-5-carbonitrile
Win 47203
Milrinone
Corotrope
Primacor IV
Corotrop
Milrila
Primacor
2-Hydroxy-6-methyl-5-(pyridin-4-yl)pyridine-3-carbonitrile
Identifiers:
SMILES:
Cc1nc(O)c(C#N)cc1-c1ccncc1
InChI:
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
Key Properties
Melting Point
>300 °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 | 211.22 g/mol | CAS Common Chemistry |
| 211.224 g/mol | RDKit | |
| 211.074561908 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(C=2C=CN=CC2)=C(NC1=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=PZRHRDRVRGEVNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Milrinone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.80000000000001 Ų | RDKit |
| LogP | 2.029299999999999 | RDKit |
| Molar Refractivity | 58.58480000000003 | RDKit |
