Piroctone olamine - analytical standard , CAS No.68890-66-4

CAS: 68890-66-4 Cat. No.: P124042 Summenformel: C₁₄H₂₃NO₂·C₂H₇NO Molekulargewicht: 298.42 EG-Nummer: 272-574-2

GRADE & PURITY Analytical standard

Synonyms

Octopirox (TN) | Piroctone ethanolamine salt; Octopirox; Kopirox | Piroctone olamine, United States Pharmacopeia (USP) Reference Standard | 1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-(1H)pyridinone, 2-aminoethanol salt | 4-methyl-1-oxido-6-(2,4,4-trim

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

Octopirox (TN) | Piroctone ethanolamine salt; Octopirox; Kopirox | Piroctone olamine, United States Pharmacopeia (USP) Reference Standard | 1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-(1H)pyridinone, 2-aminoethanol salt | 4-methyl-1-oxido-6-(2,4,4-trim

Spezifikationen & Reinheit

analytical standard

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Analytischer Standard

Namen und Kennungen

• Pubchem Sid: 528774710
• Kanonisches Lächeln: CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O.C(CO)N
• IUPAC Name: 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one
• InChIKey: BTSZTGGZJQFALU-UHFFFAOYSA-N
• INCHI: 1S/C14H23NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2
• Isomere SMILES: CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O.C(CO)N
• WGK Deutschland: 2
• RTECS: UU7786150
• Alternative CAS-Nummer: 50650-76-5
• Molekulargewicht: 298.42
• Reaxy-Rn: 7503297
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7503297&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinones
• Alternative Parents: Methylpyridines Dihydropyridines Heteroaromatic compounds Lactams 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Dihydropyridine - Methylpyridine - Pyridinone - Heteroaromatic compound - 1,2-aminoalcohol - Lactam - Alkanolamine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyridinones. These are compounds containing a pyridine ring, which bears a ketone.
• 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

Zugehörige Ziele (nicht menschlich)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 136 °C
• Molekulargewicht: 298.420 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 298.226 Da
• Monoisotopic Mass: 298.226 Da
• Topological Polar Surface Area: 86.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 371.000
• 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: 2

XLogP3