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Topotecan Hydrochloride
CAS: 119413-54-6 | C23H24ClN3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119413-54-6
Molecular Formula:
C23H24ClN3O5
Molecular Mass:
457.91 g/mol
Names and Synonyms:
Topotecan Hydrochloride
1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, hydrochloride (1:1), (4S)-
1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, monohydrochloride, (S)-
1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, monohydrochloride, (4S)-
SKF 104864A
NSC 609669
Topotecan hydrochloride
Hycamtin
SKFS 104864A
Nogitecan hydrochloride
Topotecan chlorohydrate
(S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3′,4′:6,7]indolizino[l,2-b]quinoline-3,14(4H,12H)-dione monohydrochloride
Xinze
Identifiers:
SMILES:
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
InChI:
InChI=1S/C23H23N3O5.ClH/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;/h5-8,27,30H,4,9-11H2,1-3H3;1H/t23-;/m0./s1
Key Properties
Melting Point
215 °C (decomp)
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 | 457.91 g/mol | CAS Common Chemistry |
| 457.91400000000016 g/mol | RDKit | |
| 457.140448548 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC(O)=C(C5=CC4C3)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H23N3O5.ClH/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;/h5-8,27,30H,4,9-11H2,1-3H3;1H/t23-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DGHHQBMTXTWTJV-BQAIUKQQSA-N | CAS Common Chemistry |
| Melting Point | 215 °C (decomp) | CAS Common Chemistry |
| Name | Topotecan hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 104.89 Ų | RDKit |
| LogP | 2.2686000000000006 | RDKit |
| Molar Refractivity | 120.82860000000001 | RDKit |
