Pyribenzoxim - analytical standard, ≥98% , CAS No.168088-61-7

CAS: 168088-61-7 Cat. No.: P110317 Fórmula: C₃₂H₂₇N₅O₈ Peso molecular: 609.59 Número EC: 605-503-4

GRADE & PURITY Analytical standard, ≥98%

Synonyms

Q27291746 | Pyanchor | SCHEMBL118872 | LGC-40863 | METHANONE, DIPHENYL-, O-(2,6-BIS((4,6-DIMETHOXY-2-PYRIMIDINYL)OXY)BENZOYL)OXIME | diphenylmethanone O-(2,6-bis((4,6-dimethoxypyrimidin-2-yl)oxy)benzoyl) oxime | Pyribenzoxim | Pyribenzoxim, PESTANAL(R), a

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Q27291746 | Pyanchor | SCHEMBL118872 | LGC-40863 | METHANONE, DIPHENYL-, O-(2,6-BIS((4,6-DIMETHOXY-2-PYRIMIDINYL)OXY)BENZOYL)OXIME | diphenylmethanone O-(2,6-bis((4,6-dimethoxypyrimidin-2-yl)oxy)benzoyl) oxime | Pyribenzoxim | Pyribenzoxim, PESTANAL(R), a

Especificaciones y pureza

analytical standard, ≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

528770957

Sonrisas canónicas

COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)ON=C(C4=CC=CC=C4)C5=CC=CC=C5)OC

IUPAC Name

(benzhydrylideneamino) 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate

InChIKey

OVXMBIVWNJDDSM-UHFFFAOYSA-N

INCHI

1S/C32H27N5O8/c1-39-24-18-25(40-2)34-31(33-24)43-22-16-11-17-23(44-32-35-26(41-3)19-27(36-32)42-4)28(22)30(38)45-37-29(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3

Isómeros SMILES

COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)ON=C(C4=CC=CC=C4)C5=CC=CC=C5)OC

Peso molecular

609.59

Reaxy-Rn

8369592

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8369592&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Diarylethers Benzoic acids and derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Oxime esters Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Organic salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Diaryl ether - Benzoic acid or derivatives - Benzoyl - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyrimidine - Heteroaromatic compound - Oximester - Carboxylic acid salt - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic salt - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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: 609.600 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 13
• Exact Mass: 609.186 Da
• Monoisotopic Mass: 609.186 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 849.000
• 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