N-[(2-ethoxyphenyl)methyl]-2H-indazol-6-amine - ≥95% , CAS No.415969-99-2

CAS: 415969-99-2 Cat. No.: N949293 Peso molecular: 267.330

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: CCOC1=CC=CC=C1CNC2=CC3=C(C=C2)C=NN3
• IUPAC Name: N-[(2-ethoxyphenyl)methyl]-1H-indazol-6-amine
• InChIKey: HCUVTCFPHBACPU-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3O/c1-2-20-16-6-4-3-5-13(16)10-17-14-8-7-12-11-18-19-15(12)9-14/h3-9,11,17H,2,10H2,1H3,(H,18,19)
• Peso molecular: 267.330

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: Indazoles
• Alternative Parents: Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Secondary alkylarylamines Aralkylamines Alkyl aryl ethers Pyrazoles Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Benzylamine - Phenoxy compound - Phenol ether - Phenylmethylamine - Aralkylamine - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrazole - Azole - Ether - Secondary amine - Azacycle - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
• 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: 267.330 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 267.137 Da
• Monoisotopic Mass: 267.137 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 299.000
• 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