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Mitoxantrone
CAS: 65271-80-9 | C22H28N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65271-80-9
Molecular Formula:
C22H28N4O6
Molecular Mass:
444.49 g/mol
Names and Synonyms:
Mitoxantrone
9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-
1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-9,10-anthracenedione
NSC 279836
DHAQ
Dihydroxyanthraquinone
Mitoxantrone
Mitoxanthrone
1,4-Bis[(2-(2-hydroxyethylamino)ethyl)amino]-5,8-dihydroxyanthraquinone
Mitozantrone
1,4-Dihydroxy-5,8-bis-[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthraquinone
Novantron
Ralenova
Novantrone
Mitox
Nimitoxantron
Identifiers:
SMILES:
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChI:
InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
Key Properties
Melting Point
160-162 °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 | 444.49 g/mol | CAS Common Chemistry |
| 444.4880000000002 g/mol | RDKit | |
| 444.200884616 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=CC=C(O)C2C(=O)C=3C(=CC=C(NCCNCCO)C13)NCCNCCO | CAS Common Chemistry |
| InChI | InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KKZJGLLVHKMTCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-162 °C | CAS Common Chemistry |
| Name | Mitoxantrone | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 163.17999999999998 Ų | RDKit |
| LogP | -0.13919999999999944 | RDKit |
| Molar Refractivity | 119.96900000000004 | RDKit |
