[(5-Chloro-1H-indol-2-yl)methyl]amine methanesulfonate - ≥95% , CAS No.1158412-84-0

CAS: 1158412-84-0 Cat. No.: C983133 Peso molecular: 276.73 PubChem CID: 45595253

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)O.C1=CC2=C(C=C1Cl)C=C(N2)CN
• IUPAC Name: (5-chloro-1H-indol-2-yl)methanamine;methanesulfonic acid
• InChIKey: OROQNRYMFPASPS-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClN2.CH4O3S/c10-7-1-2-9-6(3-7)4-8(5-11)12-9;1-5(2,3)4/h1-4,12H,5,11H2;1H3,(H,2,3,4)
• Isómeros SMILES: CS(=O)(=O)O.C1=CC2=C(C=C1Cl)C=C(N2)CN
• PubChem CID: 45595253
• Peso molecular: 276.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Aralkylamines Substituted pyrroles Benzenoids Aryl chlorides Sulfonyls Organosulfonic acids Methanesulfonates Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Indole - Aralkylamine - Aryl chloride - Aryl halide - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Methanesulfonate - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Azacycle - Organic oxide - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Amine - Organic nitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organohalogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 276.740 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 276.034 Da
• Monoisotopic Mass: 276.034 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 255.000
• 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: 2

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