4-[(1R,2R)-2-benzyloxy-1-methyl-propoxy]-2-chloro-5-(trifluoromethyl)pyrimidine - ≥97% , CAS No.1223498-50-7

CAS: 1223498-50-7 Cat. No.: C627514 Peso molecular: 360.76 PubChem CID: 46899468

GRADE & PURITY ≥97%

Synonyms

1223498-50-7 | 4-[(1R,2R)-2-benzyloxy-1-methyl-propoxy]-2-chloro-5-(trifluoromethyl)pyrimidine | 4-(((2R,3R)-3-(Benzyloxy)butan-2-yl)oxy)-2-chloro-5-(trifluoromethyl)pyrimidine | 4-((1R,2R)-2-benzyloxy-1-methylpropoxy)-2-chloro-5-trifluoromethylpyrimidine

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1223498-50-7 | 4-[(1R, 2R)-2-benzyloxy-1-methyl-propoxy]-2-chloro-5-(trifluoromethyl)pyrimidine | 4-(((2R, 3R)-3-(Benzyloxy)butan-2-yl)oxy)-2-chloro-5-(trifluoromethyl)pyrimidine | 4-((1R, 2R)-2-benzyloxy-1-methylpropoxy)-2-chloro-5-trifluoromethylpyrimidine

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C(C)OC1=NC(=NC=C1C(F)(F)F)Cl)OCC2=CC=CC=C2
• IUPAC Name: 2-chloro-4-[(2R,3R)-3-phenylmethoxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidine
• InChIKey: IEMJDGAUPKXAFK-GHMZBOCLSA-N
• INCHI: 1S/C16H16ClF3N2O2/c1-10(23-9-12-6-4-3-5-7-12)11(2)24-14-13(16(18,19)20)8-21-15(17)22-14/h3-8,10-11H,9H2,1-2H3/t10-,11-/m1/s1
• Isómeros SMILES: C[C@H]([C@@H](C)OC1=NC(=NC=C1C(F)(F)F)Cl)OCC2=CC=CC=C2
• PubChem CID: 46899468
• Peso molecular: 360.76

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Alkyl aryl ethers 2-halopyrimidines Aryl chlorides Heteroaromatic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - Alkyl aryl ether - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 360.760 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 360.085 Da
• Monoisotopic Mass: 360.085 Da
• Topological Polar Surface Area: 44.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 381.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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