Didesmethyl almotriptan - ≥95% , CAS No.181178-24-5

CAS: 181178-24-5 Cat. No.: D1033670 Fórmula: C₁₅H₂₁N₃O₂S Peso molecular: 307.41 PubChem CID: 11197569

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1CCN(C1)S(=O)(=O)CC2=CC3=C(C=C2)NC=C3CCN
• IUPAC Name: 2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine
• InChIKey: XLDLLAFWGVDYHM-UHFFFAOYSA-N
• INCHI: 1S/C15H21N3O2S/c16-6-5-13-10-17-15-4-3-12(9-14(13)15)11-21(19,20)18-7-1-2-8-18/h3-4,9-10,17H,1-2,5-8,11,16H2
• SMILES isoméricas: C1CCN(C1)S(=O)(=O)CC2=CC3=C(C=C2)NC=C3CCN
• PubChem CID: 11197569
• Peso molecular: 307.41

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles 2-arylethylamines Aralkylamines Substituted pyrroles Organosulfonamides Organic sulfonamides Benzenoids Sulfonyls Pyrrolidines Heteroaromatic compounds Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - 2-arylethylamine - Aralkylamine - Substituted pyrrole - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Pyrrole - Pyrrolidine - Heteroaromatic compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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

Propriedades químicas e físicas

• Peso molecular: 307.400 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 307.135 Da
• Monoisotopic Mass: 307.135 Da
• Topological Polar Surface Area: 87.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 442.000
• 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