Deoxynyboquinone - ≥99% , CAS No.96748-86-6

CAS: 96748-86-6 Cat. No.: D1029882 PubChem CID: 295934

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)NC2=C1C(=O)C3=C(C2=O)N(C(=O)C=C3C)C
• IUPAC Name: 1,4,6-trimethyl-9H-pyrido[3,2-g]quinoline-2,5,8,10-tetrone
• InChIKey: KJYPAIRTXRKKHG-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O4/c1-6-4-8(18)16-12-10(6)14(20)11-7(2)5-9(19)17(3)13(11)15(12)21/h4-5H,1-3H3,(H,16,18)
• Isomeric SMILES: CC1=CC(=O)NC2=C1C(=O)C3=C(C2=O)N(C(=O)C=C3C)C
• PubChem CID: 295934
• NSC Number: 165572
• MeSH Entry Terms: deoxynyboquinone

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline quinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline quinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline quinones
• Alternative Parents: Aryl ketones Pyridinones Methylpyridines Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline quinone - Aryl ketone - Pyridinone - Methylpyridine - Pyridine - Vinylogous amide - Heteroaromatic compound - Lactam - Ketone - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline quinones. These are quinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.
• 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

Chemical and Physical Properties

• Molecular Weight: 284.270 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 284.08 Da
• Monoisotopic Mass: 284.08 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 777.000
• 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