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Mitoxantrone Hydrochloride
CAS: 70476-82-3 | C22H30Cl2N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70476-82-3
Molecular Formula:
C22H30Cl2N4O6
Molecular Mass:
517.41 g/mol
Names and Synonyms:
Mitoxantrone Hydrochloride
9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-, hydrochloride (1:2)
9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-, dihydrochloride
CL 232315
Mitoxantrone hydrochloride
NSC 301739
DHAD
Novantrone
Mitoxantrone dihydrochloride
Bisantrone
Novatrone
Immunex
NCI 301739
Novantron
Mitoxantrone HCl
PW 3405
Identifiers:
SMILES:
Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
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
Key Properties
Melting Point
5-203 °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 | 517.41 g/mol | CAS Common Chemistry |
| 517.4100000000003 g/mol | RDKit | |
| 516.1542400400001 g/mol | RDKit | |
| 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 |
| LogP | 0.7043999999999995 | RDKit |
| Molar Refractivity | 134.46499999999997 | RDKit |
