1-(pyrimidin-2-yl)-1H-indole - ≥97% , CAS No.221044-05-9

CAS: 221044-05-9 Cat. No.: H303082 Peso molecular: 195.22

GRADE & PURITY ≥97%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488201588
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201588
• Sonrisas canónicas: C1=CC=C2C(=C1)C=CN2C3=NC=CC=N3
• IUPAC Name: 1-pyrimidin-2-ylindole
• InChIKey: CNAQMKUJWYJTRY-UHFFFAOYSA-N
• INCHI: 1S/C12H9N3/c1-2-5-11-10(4-1)6-9-15(11)12-13-7-3-8-14-12/h1-9H
• Isómeros SMILES: C1=CC=C2C(=C1)C=CN2C3=NC=CC=N3
• Peso molecular: 195.22
• Reaxy-Rn: 15752818
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15752818&ln=

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: Substituted pyrroles Pyrimidines and pyrimidine derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Substituted pyrrole - Pyrimidine - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen 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

• Punto de fusión (°C): 84 °C
• Peso molecular: 195.220 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 195.08 Da
• Monoisotopic Mass: 195.08 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 213.000
• 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