Dolasetron mesylate

C20H24N2O6SCAS 115956-13-3420.48 g/mol

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SOOHOOONONH
EsterKetoneSulfonic acidTertiary amine

Properties

Molecular formula
C20H24N2O6S
Molar mass
420.48 g/mol
Exact mass
420.1355 Da
Melting point
278 °C
logP
2.02Crippen estimate
Polar surface area
116.8 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
2
Stereocentres
r, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
115956-13-3
SMILES
CS(=O)(=O)O.O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey
PSGRLCOSIXJUAL-ARYLMGLANA-N
InChI
InChI=1/C19H20N2O3.CH4O3S/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4)/t11?,12-,13+,14+;

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Names and synonyms

7 names
  • 1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer, methanesulfonate (1:1)
  • 1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, (2α,6α,8α,9aβ)-, monomethanesulfonate
  • 1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer, monomethanesulfonate
  • 2,6-Methano-2H-quinolizine, 1H-indole-3-carboxylic acid deriv.
  • MDL 73147EF
  • Anzemet
  • Anxemet

Work with Dolasetron mesylate

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.

Methanesulfonic acid75-75-2Free acid Dolasetron115956-12-2Free base Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Deferoxamine mesylate138-14-7Salt Benztropine mesylate132-17-2Salt Tricaine methanesulfonate886-86-2Salt Bromocriptine mesylate22260-51-1Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Phentolamine methanesulfonate65-28-1Salt

Similar compounds

Tropisetron89565-68-456 % similar Tropisetron hydrochloride105826-92-454 % similar Ethyl indole-3-carboxylate776-41-041 % similar Methyl indole-3-carboxylate942-24-540 % similar Indole-3-carboxylic acid771-50-635 % similar (2A,6A,8A,9Ab)-hexahydro-8-hydroxy-2,6-methano-2H-quinolizin-3(4H)-one115956-07-534 % similar 4-Hydroxyquinoline-3-carboxylic acid ethyl ester26892-90-034 % similar 3-Acetylindole703-80-033 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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