Dolasetron mesylate - 10mM in DMSO , CAS No.115956-13-3

CAS: 115956-13-3 Cat. No.: D420738 Peso molecular: 438.5 Número EC: 601-404-5

GRADE & PURITY 10mM in DMSO

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

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,

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: 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?
• Isómeros SMILES: CS(=O)(=O)O.C1[C@@H]2CC(C[C@H]3N2CC(=O)C1C3)OC(=O)C4=CNC5=CC=CC=C54.O
• Peso molecular: 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
    • Clase Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°C): 396.6℃
• Punto de ebullición (°C): 732.2℃ at 760 mmHg
• Peso molecular: 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