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Pixantrone Maleate
CAS: 144675-97-8 | C21H23N5O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144675-97-8
Molecular Formula:
C21H23N5O6
Molecular Mass:
441.44 g/mol
Names and Synonyms:
Pixantrone Maleate
Benz[g]isoquinoline-5,10-dione, 6,9-bis[(2-aminoethyl)amino]-, (2Z)-2-butenedioate (1:2)
Benz[g]isoquinoline-5,10-dione, 6,9-bis[(2-aminoethyl)amino]-, (Z)-2-butenedioate (1:2)
BBR 2778
Pixantrone maleate
Pixantrone dimaleate
Pixuvri
Identifiers:
SMILES:
NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O.O=C(O)/C=CC(=O)O
InChI:
InChI=1S/C17H19N5O2.C4H4O4/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24;5-3(6)1-2-4(7)8/h1-3,6,9,21-22H,4-5,7-8,18-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
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 | 441.44 g/mol | CAS Common Chemistry |
| 441.44400000000013 g/mol | RDKit | |
| 441.1648334559999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=C1C=2C=NC=CC2C(=O)C=3C(=CC=C(NCCN)C13)NCCN | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N5O2.C4H4O4/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24;5-3(6)1-2-4(7)8/h1-3,6,9,21-22H,4-5,7-8,18-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=GORZTPPEWDXGBU-BTJKTKAUSA-N | CAS Common Chemistry |
| Name | Pixantrone maleate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 197.72999999999996 Ų | RDKit |
| LogP | 0.31000000000000105 | RDKit |
| Molar Refractivity | 117.04380000000008 | RDKit |
