Dolasetron Mesylate Monohydrate - ≥98% , CAS No.878143-33-0

CAS: 878143-33-0 Cat. No.: D302253 Molecular Weight: 438.5 EC Number: 835-539-8

GRADE & PURITY ≥98%

Synonyms

BAA87881 | Dalasetron (Mesylate hydrate) | rel-(5s,6R,8r,9aS)-3-Oxooctahydro-1H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate methanesulfonate hydrate | A854565 | Dalasetron Mesylate Hydrate | Dolasetron mesilate | Anemet | CCG-220885 | (2R,5R,6S,8R,

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BAA87881 | Dalasetron (Mesylate hydrate) | rel-(5s, 6R, 8r, 9aS)-3-Oxooctahydro-1H-2, 6-methanoquinolizin-8-yl 1H-indole-3-carboxylate methanesulfonate hydrate | A854565 | Dalasetron Mesylate Hydrate | Dolasetron mesilate | Anemet | CCG-220885 | (2R, 5R, 6S, 8R,

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195874
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195874
• Canonical Smiles: CS(=O)(=O)O.C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54.O
• IUPAC Name: methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate
• InChIKey: QTFFGPOXNNGTGZ-RCSCTSIBSA-N
• INCHI: 1S/C19H20N2O3.CH4O3S.H2O/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);1H2/t11?,12-,13+,14?
• Isomeric SMILES: CS(=O)(=O)O.C1[C@@H]2CC(C[C@H]3N2CC(=O)C1C3)OC(=O)C4=CNC5=CC=CC=C54.O
• RTECS: NL6015300
• Alternate CAS: 115956-13-3
• Molecular Weight: 438.5
• Reaxy-Rn: 24766205
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24766205&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Quinolizidines Indoles Quinuclidones Pyrrole carboxylic acids and derivatives Piperidinones Benzenoids Substituted pyrroles Alkanesulfonic acids Vinylogous amides Heteroaromatic compounds Methanesulfonates Organosulfonic acids Sulfonyls Trialkylamines Ketones Amino acids and derivatives Carboxylic acid esters Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Indolecarboxylic acid derivative - Quinolizidine - Indole - Quinuclidone - Pyrrole-3-carboxylic acid or derivatives - Quinuclidine - Piperidinone - Piperidine - Benzenoid - Substituted pyrrole - Methanesulfonate - Heteroaromatic compound - Pyrrole - Vinylogous amide - Alkanesulfonic acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary amine - Amino acid or derivatives - Ketone - Carboxylic acid ester - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Amine - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light and moisture sensitive
• Melt Point(°C): 178 °C
• Molecular Weight: 438.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 438.146 Da
• Monoisotopic Mass: 438.146 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 627.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3