WAY-637486 - ≥98% , CAS No.526188-81-8

CAS: 526188-81-8 Cat. No.: W417752 Fórmula: C₂₁H₂₅N₃O₂S Peso molecular: 383.51 PubChem CID: 4401369

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Dual alanyl aminopeptidase and dipeptidyl peptidase IV inhibitor

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Propiedades del producto

• ALogP: 4.01
• Recuento HBD: 1
• Enlace rotable: 5

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)N1CCN(CC1)C(C2=CC=CS2)C3=C(NC4=CC=CC=C43)C
• IUPAC Name: ethyl 4-[(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazine-1-carboxylate
• InChIKey: RNUAYIUMCVOJLD-UHFFFAOYSA-N
• INCHI: 1S/C21H25N3O2S/c1-3-26-21(25)24-12-10-23(11-13-24)20(18-9-6-14-27-18)19-15(2)22-17-8-5-4-7-16(17)19/h4-9,14,20,22H,3,10-13H2,1-2H3
• Isómeros SMILES: CCOC(=O)N1CCN(CC1)C(C2=CC=CS2)C3=C(NC4=CC=CC=C43)C
• PubChem CID: 4401369
• Peso molecular: 383.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Piperazine carboxylic acids N-alkylpiperazines Aralkylamines Substituted pyrroles Benzenoids Thiophenes Heteroaromatic compounds Carbamate esters Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Piperazine-1-carboxylic acid - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carbamic acid ester - Thiophene - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-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

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 383.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 383.167 Da
• Monoisotopic Mass: 383.167 Da
• Topological Polar Surface Area: 76.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 512.000
• 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: 1

Preguntas frecuentes

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 should this product be stored?

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

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 526188-81-8, the molecular formula is C21H25N3O2S, and the molecular weight is 383.51 g/mol. InChIKey RNUAYIUMCVOJLD-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.