o-Deshydroxyethyl bosentan - ≥95% , CAS No.174227-14-6

CAS: 174227-14-6 Cat. No.: O1040171 PubChem CID: 135870740

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: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=O)NC(=N2)C3=NC=CC=N3)OC4=CC=CC=C4OC
• IUPAC Name: 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide
• InChIKey: REEANFGHAAWSIZ-UHFFFAOYSA-N
• INCHI: 1S/C25H25N5O5S/c1-25(2,3)16-10-12-17(13-11-16)36(32,33)30-21-20(35-19-9-6-5-8-18(19)34-4)24(31)29-23(28-21)22-26-14-7-15-27-22/h5-15H,1-4H3,(H2,28,29,30,31)
• Isómeros SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=O)NC(=N2)C3=NC=CC=N3)OC4=CC=CC=C4OC
• PubChem CID: 135870740

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Benzenesulfonamides Phenylpropanes Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Pyrimidones Organosulfonamides Hydropyrimidines Heteroaromatic compounds Vinylogous amides Aminosulfonyl compounds Azacyclic compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Phenylpropane - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Pyrimidine - Organosulfonic acid amide - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 507.600 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 507.158 Da
• Monoisotopic Mass: 507.158 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 954.000
• 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