Piroctone olamine - ≥97% , CAS No.68890-66-4

CAS: 68890-66-4 Cat. No.: P141463 Formula: C₁₄H₂₃NO₂·C₂H₇NO Molecular Weight: 298.42 EC Number: 272-574-2

GRADE & PURITY ≥97%

Synonyms

1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone Ethanolamine

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone Ethanolamine

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Pubchem Sid

508815939

Canonical Smiles

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

Isomeric SMILES

CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O.C(CO)N

WGK Germany

2

RTECS

UU7786150

Alternate CAS

50650-76-5

Molecular Weight

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
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Moisture and heat sensitive.
• x_melt_point_char: 136 °C
• Molecular Weight: 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