(R)-4-Chloro-3-((1-methylpyrrolidin-3-yl)oxy)aniline - ≥95% , CAS No.474937-66-1

CAS: 474937-66-1 Cat. No.: R1282590 Peso molecular: 226.7

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: CN1CC[C@H](C1)OC2=C(C=CC(=C2)N)Cl
• IUPAC Name: 4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyaniline
• InChIKey: SXOQPNTZRMVGBT-SECBINFHSA-N
• INCHI: 1S/C11H15ClN2O/c1-14-5-4-9(7-14)15-11-6-8(13)2-3-10(11)12/h2-3,6,9H,4-5,7,13H2,1H3/t9-/m1/s1
• Peso molecular: 226.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines Chlorobenzenes Alkyl aryl ethers N-alkylpyrrolidines Aryl chlorides Trialkylamines Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminophenyl ether - Aniline or substituted anilines - Phenoxy compound - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - N-alkylpyrrolidine - Monocyclic benzene moiety - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Ether - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.
• 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: 226.700 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 226.087 Da
• Monoisotopic Mass: 226.087 Da
• Topological Polar Surface Area: 38.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 215.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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