4-(5-Bromo-2-thienyl)-2-pyrimidinamine - ≥98% , CAS No.855308-66-6

CAS: 855308-66-6 Cat. No.: B1069847 Peso molecular: 256.13 PubChem CID: 2763548

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CN=C(N=C1C2=CC=C(S2)Br)N
• IUPAC Name: 4-(5-bromothiophen-2-yl)pyrimidin-2-amine
• InChIKey: KXVXIEVIIDZAHN-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrN3S/c9-7-2-1-6(13-7)5-3-4-11-8(10)12-5/h1-4H,(H2,10,11,12)
• Isómeros SMILES: C1=CN=C(N=C1C2=CC=C(S2)Br)N
• PubChem CID: 2763548
• Peso molecular: 256.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: 2,5-disubstituted thiophenes Aryl bromides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - 2,5-disubstituted thiophene - Aryl bromide - Aryl halide - Thiophene - Heteroaromatic compound - Azacycle - Amine - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. 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

• Punto de fusión (°C): 189-191°
• Peso molecular: 256.120 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 254.947 Da
• Monoisotopic Mass: 254.947 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 181.000
• 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