Divaplon , CAS No.90808-12-1

CAS: 90808-12-1 Cat. No.: D1049741 Formula: C₁₇H₁₇N₃O₂ Molecular Weight: 295.340

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CCC1=C(N2C=C(N=C2N=C1OC)C(=O)C3=CC=CC=C3)C
• IUPAC Name: (6-ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone
• InChIKey: NRJVHCSYLGLURI-UHFFFAOYSA-N
• INCHI: 1S/C17H17N3O2/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3
• Molecular Weight: 295.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Imidazo[1,2-a]pyrimidines Benzoyl derivatives Carbonylimidazoles Alkyl aryl ethers Pyrimidines and pyrimidine derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Imidazo[1,2-a]pyrimidine - Benzoyl - Alkyl aryl ether - Imidazole-4-carbonyl group - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Vinylogous amide - Azole - Imidazole - Heteroaromatic compound - Ether - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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: 295.340 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 295.132 Da
• Monoisotopic Mass: 295.132 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 397.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 90808-12-1, the molecular formula is C17H17N3O2, and the molecular weight is 295.340 g/mol. InChIKey NRJVHCSYLGLURI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.