2,3,5-Trimethyl-6-(3-pyridylmethyl)-1,4-benzoquinone , CAS No.117574-40-0

CAS: 117574-40-0 Cat. No.: T667996 Molecular Weight: 241.28 PubChem CID: 93543

Synonyms

CV-6504 | 2,3,5-Trimethyl-6-(3-pyridylmethyl)-1,4-benzoquinone | CV 6504 | 2,3,5-trimethyl-6-(pyridin-3-ylmethyl)cyclohexa-2,5-diene-1,4-dione | 2,5-Cyclohexadiene-1,4-dione,2,3,5-trimethyl-6-(3-pyridinylmethyl)- | DTXSID80151827 | IPGAFOVEIIWXFR-UHFFFAOY

Storage

Room temperature

Specifications

Synonyms

CV-6504 | 2, 3, 5-Trimethyl-6-(3-pyridylmethyl)-1, 4-benzoquinone | CV 6504 | 2, 3, 5-trimethyl-6-(pyridin-3-ylmethyl)cyclohexa-2, 5-diene-1, 4-dione | 2, 5-Cyclohexadiene-1, 4-dione, 2, 3, 5-trimethyl-6-(3-pyridinylmethyl)- | DTXSID80151827 | IPGAFOVEIIWXFR-UHFFFAOY

Storage

Room temperature

Product Properties

• ALogP: 2.5

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C(=C(C1=O)C)CC2=CN=CC=C2)C
• IUPAC Name: 2,3,5-trimethyl-6-(pyridin-3-ylmethyl)cyclohexa-2,5-diene-1,4-dione
• InChIKey: IPGAFOVEIIWXFR-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO2/c1-9-10(2)15(18)13(11(3)14(9)17)7-12-5-4-6-16-8-12/h4-6,8H,7H2,1-3H3
• Isomeric SMILES: CC1=C(C(=O)C(=C(C1=O)C)CC2=CN=CC=C2)C
• PubChem CID: 93543
• Molecular Weight: 241.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Quinones
              • Level8 Benzoquinones
                • Level9 P-benzoquinones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones - Quinones - Benzoquinones
• Direct Parent: P-benzoquinones
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-benzoquinone - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
• 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(Human)

TBXAS1 Tchem Thromboxane-A synthase (1 Activities)

Discover Target: TBXAS1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 241.280 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 241.11 Da
• Monoisotopic Mass: 241.11 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 457.000
• 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