6-Hydroxyondansetron - ≥95% , CAS No.110708-17-3

CAS: 110708-17-3 Cat. No.: H1003528 Formule: C₁₈H₁₉N₃O₂ Poids moléculaire: 309.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CC1=NC=CN1CC2CCC3=C(C2=O)C4=C(N3C)C=CC(=C4)O
• IUPAC Name: 6-hydroxy-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
• InChIKey: LMMFEGYKXLPLFC-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O2/c1-11-19-7-8-21(11)10-12-3-5-16-17(18(12)23)14-9-13(22)4-6-15(14)20(16)2/h4,6-9,12,22H,3,5,10H2,1-2H3
• Poids moléculaire: 309.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: N-alkylindoles Hydroxyindoles Indoles Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids N-substituted imidazoles N-methylpyrroles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - Hydroxyindole - Indole - Aryl ketone - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - N-methylpyrrole - N-substituted imidazole - Substituted pyrrole - Benzenoid - Imidazole - Pyrrole - Azole - Heteroaromatic compound - Vinylogous amide - Ketone - Azacycle - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 309.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 309.148 Da
• Monoisotopic Mass: 309.148 Da
• Topological Polar Surface Area: 60.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 471.000
• 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