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Molecule
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
Identifiers
CAS Registry Number
65271-80-9
SMILES
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChI Key
KKZJGLLVHKMTCM-UHFFFAOYSA-N
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
Names and Synonyms
- Mitoxantrone Synonym
- 9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]- Synonym
- 1,4-Dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-9,10-anthracenedione Synonym
- NSC 279836 Synonym
- DHAQ Synonym
- Dihydroxyanthraquinone Synonym
- Mitoxantrone Synonym
- Mitoxanthrone Synonym
- 1,4-Bis[(2-(2-hydroxyethylamino)ethyl)amino]-5,8-dihydroxyanthraquinone Synonym
- Mitozantrone Synonym
- 1,4-Dihydroxy-5,8-bis-[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthraquinone Synonym
- Novantron Synonym
- Ralenova Synonym
- Novantrone Synonym
- Mitox Synonym
- Nimitoxantron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 444.49 g/mol | CAS Common Chemistry |
| 444.4880000000002 g/mol | RDKit | |
| 444.488 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 |
| 163.18 Ų | RDKit | |
| LogP | -0.13919999999999944 | RDKit |
| -0.1392 | RDKit | |
| Molar Refractivity | 119.96900000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 444.200884616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 444.49 g/mol. Edit any field — others recompute live.
