RS 100329 hydrochloride - ≥98% , CAS No.1215654-26-4

CAS: 1215654-26-4 Cat. No.: R287290 Molecular Weight: 462.89 PubChem CID: 11340200

GRADE & PURITY ≥98%

Synonyms

5-Methyl-3-[3-[3-[4-[2-(2,2,2,-trifluroethoxy)phenyl]-1-piperazinyl]propyl]-2,4-(1H,3H)-pyrimidinedione hydrochloride | 2-hydroxy-5-methyl-3-(3-(4-(2-(2,2,2-trifluoroethoxy)phenyl)piperazin-1-yl)propyl)pyrimidin-4(3H)-one hydrochloride

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-Methyl-3-[3-[3-[4-[2-(2, 2, 2, -trifluroethoxy)phenyl]-1-piperazinyl]propyl]-2, 4-(1H, 3H)-pyrimidinedione hydrochloride | 2-hydroxy-5-methyl-3-(3-(4-(2-(2, 2, 2-trifluoroethoxy)phenyl)piperazin-1-yl)propyl)pyrimidin-4(3H)-one hydrochloride

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Subtype-selectiveα1A-adrenoceptor antagonist (pKi= 9.6 for human clonedα1Areceptors). Displays 126- and 50-fold selectivity over humanα1Bandα1Dreceptors respectively. Activein vivo.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766315
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766315
• Canonical Smiles: CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=CC=CC=C3OCC(F)(F)F.Cl
• IUPAC Name: 5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione;hydrochloride
• InChIKey: CWVABCXVOAVUJL-UHFFFAOYSA-N
• INCHI: 1S/C20H25F3N4O3.ClH/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23;/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29);1H
• Isomeric SMILES: CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=CC=CC=C3OCC(F)(F)F.Cl
• PubChem CID: 11340200
• Molecular Weight: 462.89

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminophenyl ethers Aniline and substituted anilines Dialkylarylamines Phenoxy compounds N-alkylpiperazines Alkyl aryl ethers Pyrimidones Hydropyrimidines Heteroaromatic compounds Vinylogous amides Ureas Lactams Trialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Pyrimidone - N-alkylpiperazine - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrochloride - Alkyl fluoride - Alkyl halide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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

• Solubility: Solvent:water, Max Conc. mg/mL: None, Max Conc. mM: 100
• Molecular Weight: 462.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 462.165 Da
• Monoisotopic Mass: 462.165 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 648.000
• Isotope Atom Count: 0
• 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

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