Heptamidine , CAS No.94345-47-8

CAS: 94345-47-8 Cat. No.: H412915 Fórmula: C₂₁H₂₈N₄O₂ Peso molecular: 368.5

Synonyms

SBi4211

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Heptamidine (SBi4211) is a potent Pentamidine-related inhibitor of the calcium-binding protein S100B with Kd of 6.9 μM.

Specifications

Sinónimos

SBi4211

Mecanismos bioquímicos e fisiológicos

Heptamidine (SBi4211) is a potent Pentamidine-related inhibitor of the calcium-binding protein S100B with Kd of 6.9 μM.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

Sorrisos canónicos

C1=CC(=CC=C1C(=N)N)OCCCCCCCOC2=CC=C(C=C2)C(=N)N

IUPAC Name

4-[7-(4-carbamimidoylphenoxy)heptoxy]benzenecarboximidamide

InChIKey

IUJKKCRARYRWFG-UHFFFAOYSA-N

INCHI

1S/C21H28N4O2/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25/h6-13H,1-5,14-15H2,(H3,22,23)(H3,24,25)

SMILES isoméricas

C1=CC(=CC=C1C(=N)N)OCCCCCCCOC2=CC=C(C=C2)C(=N)N

Peso molecular

368.5

Reaxy-Rn

3444767

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3444767&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Carboximidamides Carboxamidines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Carboximidamide - Ether - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 368.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 368.221 Da
• Monoisotopic Mass: 368.221 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 401.000
• 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

Perguntas frequentes

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 94345-47-8, the molecular formula is C21H28N4O2, and the molecular weight is 368.5 g/mol. InChIKey IUJKKCRARYRWFG-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.