ENMD-1068 - ≥99% , CAS No.789488-77-3

CAS: 789488-77-3 Cat. No.: E275801 Peso molecular: 319.87 Número EC: 806-253-0

GRADE & PURITY ≥99%

Synonyms

6-amino-1-[4-(3-methylbutanoyl)piperazin-1-yl]hexan-1-one | Piperazine, 1-(6-amino-1-oxohexyl)-4-(3-methyl-1-oxobutyl)- | AKOS008143439 | 1-Hexanone, 6-amino-1-(4-(3-methyl-1-oxobutyl)-1-piperazinyl)- | ENMD-1068 HCl | 6-Amino-1-[4-(3-methyl-1-oxobutyl)-1

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Descripción general

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Sinónimos

6-amino-1-[4-(3-methylbutanoyl)piperazin-1-yl]hexan-1-one | Piperazine, 1-(6-amino-1-oxohexyl)-4-(3-methyl-1-oxobutyl)- | AKOS008143439 | 1-Hexanone, 6-amino-1-(4-(3-methyl-1-oxobutyl)-1-piperazinyl)- | ENMD-1068 HCl | 6-Amino-1-[4-(3-methyl-1-oxobutyl)-1

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

Selective protease-activated receptor 2 (PAR2) antagonist (IC 50 = 1.2 mM). Anti-inflamatory agent. Active in vivo and in vitro .

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Desiccated

Enviado en

Ice chest + Ice pads

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

Tipo de acción

ANTAGONIST

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CC(C)CC(=O)N1CCN(CC1)C(=O)CCCCCN
• IUPAC Name: 6-amino-1-[4-(3-methylbutanoyl)piperazin-1-yl]hexan-1-one
• InChIKey: VRZYMMVEALDDBH-UHFFFAOYSA-N
• INCHI: 1S/C15H29N3O2/c1-13(2)12-15(20)18-10-8-17(9-11-18)14(19)6-4-3-5-7-16/h13H,3-12,16H2,1-2H3
• Isómeros SMILES: CC(C)CC(=O)N1CCN(CC1)C(=O)CCCCCN
• Peso molecular: 319.87
• Reaxy-Rn: 14523474
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14523474&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperazines
• Alternative Parents: Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Azacycle - Primary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperazines. These are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.
• 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 acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water to 100 mM
• Peso molecular: 283.410 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 283.226 Da
• Monoisotopic Mass: 283.226 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 310.000
• 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