Topotecan hydrochloride

C₂₃H₂₄ClN₃O₅CAS 119413-54-6457.91 g/mol

Open in Covalent MOL file

Alcohol Ester Lactone Phenol Tertiary amine

Properties

Molecular formula: C₂₃H₂₄ClN₃O₅
Molar mass: 457.91 g/mol
Exact mass: 457.1404 Da
Melting point: 215 °C (decomposes)
logP: 2.27Crippen estimate
Polar surface area: 104.9 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed37.5% of notifiers
H301 Toxic if swallowed12.5% of notifiers
H302 Harmful if swallowed12.5% of notifiers
H315 Causes skin irritation12.5% of notifiers
H319 Causes serious eye irritation12.5% of notifiers
H335 May cause respiratory irritation12.5% of notifiers
H340 May cause genetic defects87.5% of notifiers
H350 May cause cancer50% of notifiers
H351 Suspected of causing cancer25% of notifiers
H360 May damage fertility or the unborn child37.5% of notifiers
H360D May damage the unborn child12.5% of notifiers
H361 Suspected of damaging fertility or the unborn child25% of notifiers
H370 Causes damage to organs25% of notifiers
H412 Harmful to aquatic life with long lasting effects37.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

119413-54-6

SMILES

CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl

InChIKey

DGHHQBMTXTWTJV-BQAIUKQQSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

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
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

Work with Topotecan hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Topotecan123948-87-8Free base

Similar compounds

9-Hydroxycamptothecin67656-30-873 % similar 9-Aminocamptothecin91421-43-165 % similar Hydroxycamptothecin19685-09-765 % similar 4-Ethyl-4,9-dihydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione64439-81-265 % similar 9-Methoxycamptothecin39026-92-165 % similar Sn-3886639-52-365 % similar Camptothecin7689-03-463 % similar 9-Nitrocamptothecin91421-42-062 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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