WAY-354436 - ≥98% , CAS No.850023-52-8

CAS: 850023-52-8 Cat. No.: W417495 Formule: C₁₉H₂₂FN₃S Poids moléculaire: 343.46 PubChem CID: 2621155

GRADE & PURITY ≥98%

Synonyms

1-(1-benzylpiperidin-4-yl)-3-(2-fluorophenyl)thiourea | 1-(1-benzyl-4-piperidyl)-3-(2-fluorophenyl)thiourea

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

anti HIV- 1

Specifications

Synonymes

1-(1-benzylpiperidin-4-yl)-3-(2-fluorophenyl)thiourea | 1-(1-benzyl-4-piperidyl)-3-(2-fluorophenyl)thiourea

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

ALogP

4.412

Nombre de HBD

2

Liaison rotative

6

Noms et identifiants

Pubchem Sid

488192150

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192150

Sourires canoniques

C1CN(CCC1NC(=S)NC2=CC=CC=C2F)CC3=CC=CC=C3

IUPAC Name

1-(1-benzylpiperidin-4-yl)-3-(2-fluorophenyl)thiourea

InChIKey

DHNRHIJFIBDZKT-UHFFFAOYSA-N

INCHI

1S/C19H22FN3S/c20-17-8-4-5-9-18(17)22-19(24)21-16-10-12-23(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,21,22,24)

Isomères SMILES

C1CN(CCC1NC(=S)NC2=CC=CC=C2F)CC3=CC=CC=C3

PubChem CID

2621155

Poids moléculaire

343.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: N-phenylthioureas Phenylmethylamines Benzylamines Fluorobenzenes Aralkylamines Aryl fluorides Trialkylamines Thioureas Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - N-phenylthiourea - Benzylamine - Phenylmethylamine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Thiourea - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 343.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 343.152 Da
• Monoisotopic Mass: 343.152 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 392.000
• 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: 1

Foire aux questions

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 850023-52-8, the molecular formula is C19H22FN3S, and the molecular weight is 343.46 g/mol. InChIKey DHNRHIJFIBDZKT-UHFFFAOYSA-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.