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Milrinone Lactate
CAS: 100286-97-3 | C15H15N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100286-97-3
Molecular Formula:
C15H15N3O4
Molecular Mass:
301.30 g/mol
Names and Synonyms:
Milrinone Lactate
Propanoic acid, 2-hydroxy-, compd. with 1,6-dihydro-2-methyl-6-oxo[3,4′-bipyridine]-5-carbonitrile (1:?)
Propanoic acid, 2-hydroxy-, compd. with 1,6-dihydro-2-methyl-6-oxo[3,4′-bipyridine]-5-carbonitrile
[3,4′-Bipyridine]-5-carbonitrile, 1,6-dihydro-2-methyl-6-oxo-, 2-hydroxypropanoate
Milrinone lactate
Primacor
Primacor (pharmaceutical)
Identifiers:
SMILES:
CC(O)C(=O)O.Cc1nc(O)c(C#N)cc1-c1ccncc1
InChI:
InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)
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 | 301.30 g/mol | CAS Common Chemistry |
| 301.30199999999996 g/mol | RDKit | |
| 301.10625596000006 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(C=2C=CN=CC2)=C(NC1=O)C.O=C(O)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=VWUPWEAFIOQCGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Milrinone lactate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 127.33 Ų | RDKit |
| LogP | 1.4810999999999999 | RDKit |
| Molar Refractivity | 77.90140000000002 | RDKit |
