ICI 199,441 hydrochloride - ≥98% , CAS No.115199-84-3

CAS: 115199-84-3 Cat. No.: I288834 Molecular Weight: 427.8 PubChem CID: 3082717

GRADE & PURITY ≥98%

Synonyms

ICI-199441 HCl | ICI-199441 hydrochloride | 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride | HY-101205 | BENZENEACETAMIDE, 3,4-DICHLORO-N-METHYL-N-((1S)-1-PHENYL-2-(1-PYRROLIDINYL)ETHYL)-, MONOHYDROCHLORIDE

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

ICI-199441 HCl | ICI-199441 hydrochloride | 2-(3, 4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride | HY-101205 | BENZENEACETAMIDE, 3, 4-DICHLORO-N-METHYL-N-((1S)-1-PHENYL-2-(1-PYRROLIDINYL)ETHYL)-, MONOHYDROCHLORIDE

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Highly potentκagonist, 146-fold more active thanU-50488 in vitro.

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

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C(CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl
• IUPAC Name: 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
• InChIKey: VFLWVWZSDBTGQJ-VEIFNGETSA-N
• INCHI: 1S/C21H24Cl2N2O.ClH/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17;/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3;1H/t20-;/m1./s1
• Isomeric SMILES: CN([C@H](CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl
• PubChem CID: 3082717
• Molecular Weight: 427.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylacetamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: Dichlorobenzenes Aralkylamines N-alkylpyrrolidines Aryl chlorides Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylacetamide - 1,2-dichlorobenzene - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organohalogen compound - Hydrochloride - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
• 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:DMSO, Max Conc. mg/mL: None, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: None, Max Conc. mM: 50
• Molecular Weight: 427.800 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 426.103 Da
• Monoisotopic Mass: 426.103 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 449.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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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