Phenol, 2-(4-methyl-5H-[1]benzopyrano[2,3-d]pyrimidin-2-yl)- - ≥90% , CAS No.89048-95-3

CAS: 89048-95-3 Cat. No.: P928321 Molecular Weight: 290.32 PubChem CID: 1478715

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=C2CC3=CC=CC=C3OC2=NC(=N1)C4=CC=CC=C4O
• IUPAC Name: 2-(4-methyl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol
• InChIKey: AIJVLQFVHAYLOI-UHFFFAOYSA-N
• INCHI: 1S/C18H14N2O2/c1-11-14-10-12-6-2-5-9-16(12)22-18(14)20-17(19-11)13-7-3-4-8-15(13)21/h2-9,21H,10H2,1H3
• Isomeric SMILES: CC1=C2CC3=CC=CC=C3OC2=NC(=N1)C4=CC=CC=C4O
• PubChem CID: 1478715
• Molecular Weight: 290.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: 1-benzopyrans 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyrimidines and pyrimidine derivatives Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Benzopyran - 1-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 290.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 290.106 Da
• Monoisotopic Mass: 290.106 Da
• Topological Polar Surface Area: 55.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 391.000
• 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