4-chloro-5H-pyrimido[5,4-b]indole - ≥95% , CAS No.98792-02-0

CAS: 98792-02-0 Cat. No.: C1072398 Peso molecular: 203.63 PubChem CID: 5708347

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: C1=CC=C2C(=C1)C3=C(N2)C(=NC=N3)Cl
• IUPAC Name: 4-chloro-5H-pyrimido[5,4-b]indole
• InChIKey: RDAAOOPSZHGKFQ-UHFFFAOYSA-N
• INCHI: 1S/C10H6ClN3/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5,14H
• Isómeros SMILES: C1=CC=C2C(=C1)C3=C(N2)C(=NC=N3)Cl
• PubChem CID: 5708347
• Peso molecular: 203.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrimidines
• Alternative Parents: Indoles Halopyrimidines Benzenoids Aryl chlorides Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Indole or derivatives - Pyrrolopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 203.630 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 203.025 Da
• Monoisotopic Mass: 203.025 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• 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