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Cardioxane
CAS: 149003-01-0 | C11H17ClN4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149003-01-0
Molecular Formula:
C11H17ClN4O4
Molecular Mass:
304.73 g/mol
Names and Synonyms:
Cardioxane
2,6-Piperazinedione, 4,4′-[(1S)-1-methyl-1,2-ethanediyl]bis-, hydrochloride (1:?)
2,6-Piperazinedione, 4,4′-(1-methyl-1,2-ethanediyl)bis-, hydrochloride, (S)-
2,6-Piperazinedione, 4,4′-[(1S)-1-methyl-1,2-ethanediyl]bis-, hydrochloride
Cardioxane
Cardioxan
Dexrazoxane hydrochloride
ICRF 187 hydrochloride
Savene
Totect
Zinecard
Identifiers:
SMILES:
C[C@@H](CN1CC(=O)N=C(O)C1)N1CC(=O)N=C(O)C1.Cl
InChI:
InChI=1S/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./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 | 304.73 g/mol | CAS Common Chemistry |
| 304.734 g/mol | RDKit | |
| 304.093832704 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1NC(=O)CN(C1)CC(N2CC(=O)NC(=O)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BIFMNMPSIYHKDN-FJXQXJEOSA-N | CAS Common Chemistry |
| Name | Cardioxane | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.80000000000001 Ų | RDKit |
| LogP | -0.605899999999999 | RDKit |
| Molar Refractivity | 74.86460000000002 | RDKit |
