Alosetron-d3hydrochloride - ≥99% , CAS No.1189919-71-8

CAS: 1189919-71-8 Cat. No.: A649943 Molecular Weight: 333.83

GRADE & PURITY ≥99%

Synonyms

5-(~2~H_3_)Methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one--hydrogen chloride (1/1) | Alosetron (D3 Hydrochloride) | AKOS040744168 | DTXSID10675546 | Lotronex-d3 | 2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-(trideu

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Alosetron-d 3 (hydrochloride) is deuterium labeled Alosetron, which is a serotonin 5HT3-receptor antagonist.

Form:Solid

Specifications

Synonyms

5-(~2~H_3_)Methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2, 3, 4, 5-tetrahydro-1H-pyrido[4, 3-b]indol-1-one--hydrogen chloride (1/1) | Alosetron (D3 Hydrochloride) | AKOS040744168 | DTXSID10675546 | Lotronex-d3 | 2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-(trideu

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Alosetron-d 3 (hydrochloride) is deuterium labeled Alosetron, which is a serotonin 5HT3-receptor antagonist.

Storage

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.

Action Type

ANTAGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C.Cl
• IUPAC Name: 2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-(trideuteriomethyl)-3,4-dihydropyrido[4,3-b]indol-1-one;hydrochloride
• InChIKey: FNYQZOVOVDSGJH-MUTAZJQDSA-N
• INCHI: 1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H/i2D3
• Isomeric SMILES: [2H]C([2H])([2H])N1C2=C(C3=CC=CC=C31)C(=O)N(CC2)CC4=C(NC=N4)C.Cl
• Molecular Weight: 333.83
• Reaxy-Rn: 8455746
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8455746&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles N-methylpyrroles Benzenoids Vinylogous amides Tertiary carboxylic acid amides Imidazoles Heteroaromatic compounds Tertiary amines Lactams Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - N-methylpyrrole - Substituted pyrrole - Benzenoid - Azole - Imidazole - Pyrrole - Tertiary carboxylic acid amide - Vinylogous amide - Heteroaromatic compound - Tertiary amine - Lactam - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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

Chemical and Physical Properties

• Molecular Weight: 333.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 333.144 Da
• Monoisotopic Mass: 333.144 Da
• Topological Polar Surface Area: 53.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 442.000
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 0
• 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: 2

XLogP3