2-[5-(4-Chlorophenyl)pyrimidin-4-yl]-5-methoxyphenol , CAS No.676638-84-9

CAS: 676638-84-9 Cat. No.: C1280384 Peso molecular: 312.7

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C=C1)C2=NC=NC=C2C3=CC=C(C=C3)Cl)O
• IUPAC Name: 2-[5-(4-chlorophenyl)pyrimidin-4-yl]-5-methoxyphenol
• InChIKey: JUJSYMCUJLFIGK-UHFFFAOYSA-N
• INCHI: 1S/C17H13ClN2O2/c1-22-13-6-7-14(16(21)8-13)17-15(9-19-10-20-17)11-2-4-12(18)5-3-11/h2-10,21H,1H3
• Peso molecular: 312.7

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: Phenylpyrimidines
• Alternative Parents: Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Chlorobenzenes Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Methoxyphenol - Phenol ether - Phenoxy compound - Methoxybenzene - Anisole - Chlorobenzene - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Azacycle - Ether - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic anion - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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: 312.700 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 312.067 Da
• Monoisotopic Mass: 312.067 Da
• Topological Polar Surface Area: 55.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 350.000
• 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