Suprafenacine - ≥98% , CAS No.1477482-50-0

CAS: 1477482-50-0 Cat. No.: S991535 Molecular Weight: 282.34 PubChem CID: 6861947

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C=NNC(=O)C2=NNC3=C2CCCC3
• IUPAC Name: N-[(E)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• InChIKey: WKKLZIQHOXPLLZ-LICLKQGHSA-N
• INCHI: 1S/C16H18N4O/c1-11-6-8-12(9-7-11)10-17-20-16(21)15-13-4-2-3-5-14(13)18-19-15/h6-10H,2-5H2,1H3,(H,18,19)(H,20,21)/b17-10+
• Isomeric SMILES: CC1=CC=C(C=C1)/C=N/NC(=O)C2=NNC3=C2CCCC3
• PubChem CID: 6861947
• Molecular Weight: 282.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles
        • Level5 Pyrazole carboxylic acids and derivatives
          • Level6 Pyrazole-5-carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Pyrazole carboxylic acids and derivatives
• Direct Parent: Pyrazole-5-carboxamides
• Alternative Parents: Toluenes Heteroaromatic compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazole-5-carboxamide - Toluene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole-5-carboxamides. These are compounds containing a pyrazole ring that carries a carboxamide group at the 4-position.
• 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: 282.340 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 282.148 Da
• Monoisotopic Mass: 282.148 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1