Motapizone , CAS No.90697-57-7

CAS: 90697-57-7 Cat. No.: M1047713 Molecular Weight: 260.320

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Specifications

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.

Names and Identifiers

• Canonical Smiles: CC1CC(=O)NN=C1C2=CC(=CS2)N3C=CN=C3
• IUPAC Name: 3-(4-imidazol-1-ylthiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
• InChIKey: NPFVRBCDMFKOPY-UHFFFAOYSA-N
• INCHI: 1S/C12H12N4OS/c1-8-4-11(17)14-15-12(8)10-5-9(6-18-10)16-3-2-13-7-16/h2-3,5-8H,4H2,1H3,(H,14,17)
• Molecular Weight: 260.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridazinones
• Alternative Parents: N-substituted imidazoles Thiophenes Heteroaromatic compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridazinone - N-substituted imidazole - Azole - Imidazole - Thiophene - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridazinones. These are compounds containing a pyridazine 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

Chemical and Physical Properties

• Molecular Weight: 260.320 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 260.073 Da
• Monoisotopic Mass: 260.073 Da
• Topological Polar Surface Area: 87.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 373.000
• 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: 1