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Molecule
Mitoxantrone Hydrochloride
CAS: 70476-82-3 · C22H30Cl2N4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70476-82-3
- Molecular Formula
- C22H30Cl2N4O6
- Molecular Mass
- 517.41 g/mol
Identifiers
CAS Registry Number
70476-82-3
SMILES
Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChI Key
ZAHQPTJLOCWVPG-UHFFFAOYSA-N
InChI
InChI=1S/C22H28N4O6.2ClH/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;2*1H
Names and Synonyms
- Mitoxantrone Hydrochloride Common Name
- 9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-, hydrochloride (1:2) Synonym
- 9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-, dihydrochloride Synonym
- CL 232315 Synonym
- Mitoxantrone hydrochloride Synonym
- NSC 301739 Synonym
- DHAD Synonym
- Novantrone Synonym
- Mitoxantrone dihydrochloride Synonym
- Bisantrone Synonym
- Novatrone Synonym
- Immunex Synonym
- NCI 301739 Synonym
- Novantron Synonym
- Mitoxantrone HCl Synonym
- PW 3405 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 517.41 g/mol | CAS Common Chemistry |
| 517.4100000000003 g/mol | RDKit | |
| 517.404 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C=2C(O)=CC=C(O)C2C(=O)C=3C(=CC=C(NCCNCCO)C13)NCCNCCO | CAS Common Chemistry |
| InChI | InChI=1S/C22H28N4O6.2ClH/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;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZAHQPTJLOCWVPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5-203 °C | CAS Common Chemistry |
| Name | Mitoxantrone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 34 | 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 | 0.7043999999999995 | RDKit |
| 0.7044 | RDKit | |
| Molar Refractivity | 134.46499999999997 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 516.1542400400001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 517.41 g/mol. Edit any field — others recompute live.
