Dolasetron Mesylate Monohydrate - ≥98%(HPLC) , Serotonin 3a (5-HT3a) receptor antagonist, CAS No.878143-33-0, Serotonin 3a (5-HT3a) receptor antagonist

CAS: 878143-33-0 Cat. No.: D404261 분자식: C₁₉H₂₀N₂O₃•CH₄O₃S•H₂O 분자량: 438.5 EC 번호: 835-539-8

GRADE & PURITY ≥98%(HPLC)

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

Room temperature

Specifications

동의어

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,

사양 및 순도

≥98%(HPLC)

보관 조건

Room temperature

작업 유형

ANTAGONIST

작동 메커니즘

Serotonin 3a (5-HT3a) receptor antagonist

순수함

≥98%(HPLC)

이름과 식별자

• 정식 스마일: 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?
• 이성체 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
• 대체 CAS: 115956-13-3
• 분자량: 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
    • 분류 Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 녹는점(°C): 178 °C
• 분자량: 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

자주 묻는 질문

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 878143-33-0, the molecular formula is C19H20N2O3·CH4O3S·H2O, and the molecular weight is 438.5 g/mol. InChIKey QTFFGPOXNNGTGZ-RCSCTSIBSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.