9'-Desmethyl Granisetron (Granisetron Impurity C) , CAS No.160177-67-3

CAS: 160177-67-3 Cat. No.: D1304552 Peso molecular: 298.38 PubChem CID: 45038885

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1C2=CC=CC=C2C(=N1)C(=O)NC3CC4CCCC(C3)N4
• IUPAC Name: N-(9-azabicyclo[3.3.1]nonan-3-yl)-1-methylindazole-3-carboxamide
• InChIKey: VIGVTDRZHFWDBM-UHFFFAOYSA-N
• INCHI: 1S/C17H22N4O/c1-21-15-8-3-2-7-14(15)16(20-21)17(22)19-13-9-11-5-4-6-12(10-13)18-11/h2-3,7-8,11-13,18H,4-6,9-10H2,1H3,(H,19,22)
• Isómeros SMILES: CN1C2=CC=CC=C2C(=N1)C(=O)NC3CC4CCCC(C3)N4
• PubChem CID: 45038885
• Peso molecular: 298.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazole-3-carboxamides
• Alternative Parents: Pyrazole-5-carboxamides 2-heteroaryl carboxamides Piperidines Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indazole-3-carboxamide - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Piperidine - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Secondary amine - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indazole-3-carboxamides. These are aromatic compounds containing an indazole ring system that is substituted at the 3-position with a carboxamide 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

Propiedades químicas y físicas

• Peso molecular: 298.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 298.179 Da
• Monoisotopic Mass: 298.179 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 417.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1