Dolasetron mesylate (CHEM019282)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:58:49 UTC
Update Date2016-11-09 01:15:57 UTC
Accession NumberCHEM019282
Identification
Common NameDolasetron mesylate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1R,3R,5R,7S)-10-oxo-8-Azatricyclo[5.3.1.0,]undecan-5-yl 1H-indole-3-carboxylate; methanesulfonateGenerator
(1R,3R,5R,7S)-10-oxo-8-Azatricyclo[5.3.1.0,]undecan-5-yl 1H-indole-3-carboxylate; methanesulphonateGenerator
(1R,3R,5R,7S)-10-oxo-8-Azatricyclo[5.3.1.0,]undecan-5-yl 1H-indole-3-carboxylic acid; methanesulfonic acidGenerator
(1R,3R,5R,7S)-10-oxo-8-Azatricyclo[5.3.1.0,]undecan-5-yl 1H-indole-3-carboxylic acid; methanesulphonic acidGenerator
(1R,3R,5R,7S)-10-oxo-8-Azatricyclo[5.3.1.0³,⁸]undecan-5-yl 1H-indole-3-carboxylate
methanesulfonate
methanesulphonate
(1R,3R,5R,7S)-10-oxo-8-Azatricyclo[5.3.1.0³,⁸]undecan-5-yl 1H-indole-3-carboxylic acid
methanesulfonic acid
methanesulphonic acid
Chemical FormulaC20H24N2O6S
Average Molecular Mass420.480 g/mol
Monoisotopic Mass420.136 g/mol
CAS Registry Number115956-13-3
IUPAC Name(1r,3R,5r,7S)-10-oxo-8-azatricyclo[5.3.1.0³,⁸]undecan-5-yl 1H-indole-3-carboxylate; methanesulfonic acid
Traditional Namedolasetron; methanesulfonic acid
SMILESCS(O)(=O)=O.[H][C@@]1(C[C@@]2([H])C[C@@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=CC=CC=C12
InChI IdentifierInChI=1S/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-;
InChI KeyPSGRLCOSIXJUAL-YJPMVUORSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolecarboxylic acids and derivatives
Direct ParentIndolecarboxylic acids and derivatives
Alternative Parents
Substituents
  • Indolecarboxylic acid derivative
  • Quinolizidine
  • Indole
  • Quinuclidone
  • Pyrrole-3-carboxylic acid or derivatives
  • Quinuclidine
  • Piperidinone
  • Piperidine
  • Substituted pyrrole
  • Benzenoid
  • Vinylogous amide
  • Pyrrole
  • Heteroaromatic compound
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid ester
  • Ketone
  • Amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP2.41ALOGPS
logP2.33ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12.18ChemAxon
pKa (Strongest Basic)6.88ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area62.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity89.34 m³·mol⁻¹ChemAxon
Polarizability34.1 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-bf28162e3720da7c7950Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000900000-bf28162e3720da7c7950Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000900000-bf28162e3720da7c7950Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-4f3c4c9f5368fbe8443dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000900000-4f3c4c9f5368fbe8443dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000900000-4f3c4c9f5368fbe8443dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available