(S)-WAY 100135 dihydrochloride - ≥99% , CAS No.149007-54-5

CAS: 149007-54-5 Cat. No.: W276241 Molecular Weight: 468.5 EC Number: 683-580-3 PubChem CID: 14801905

GRADE & PURITY ≥99%

Synonyms

WAY 100135 dihydrochloride | (S)-WAY 100135 dihydrochloride | E98672 | AKOS040756855 | J-008548 | N-tert-Butyl-3-(4-(2-methoxyphenyl)-piperazin-1-yl) -2-phenylpropanamide dihydrochloride | HY-117575A | J-008541 | ZFA05579 | N-tert-butyl-3-[4-(2-methoxyphe

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

WAY 100135 dihydrochloride | (S)-WAY 100135 dihydrochloride | E98672 | AKOS040756855 | J-008548 | N-tert-Butyl-3-(4-(2-methoxyphenyl)-piperazin-1-yl) -2-phenylpropanamide dihydrochloride | HY-117575A | J-008541 | ZFA05579 | N-tert-butyl-3-[4-(2-methoxyphe

Specifications & Purity

≥99%

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

Note

Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)(C)NC(=O)C(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CC=CC=C3.Cl.Cl
• IUPAC Name: N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide;dihydrochloride
• InChIKey: VJGZNBYDSDEOED-UHFFFAOYSA-N
• INCHI: 1S/C24H33N3O2.2ClH/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4;;/h5-13,20H,14-18H2,1-4H3,(H,25,28);2*1H
• Isomeric SMILES: CC(C)(C)NC(=O)C(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CC=CC=C3.Cl.Cl
• PubChem CID: 14801905
• Molecular Weight: 468.5

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 Beta amino acids and derivatives Phenylacetamides Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Anisoles Dialkylarylamines Alkyl aryl ethers N-alkylpiperazines Aralkylamines Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Beta amino acid or derivatives - Phenylacetamide - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Tertiary aliphatic/aromatic amine - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Aralkylamine - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Ether - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Hydrochloride - Organic nitrogen compound - Organic oxygen compound - 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: Soluble in water to 10 mM and in DMSO to 100 mM
• Molecular Weight: 468.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 467.211 Da
• Monoisotopic Mass: 467.211 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 505.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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