Moppp - ≥95% , CAS No.478243-09-3

CAS: 478243-09-3 Cat. No.: M1030487 分子式: C₁₄H₁₉NO₂ 分子量: 233.310

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC(C(=O)C1=CC=C(C=C1)OC)N2CCCC2
• IUPAC Name: 1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one
• InChIKey: QJWOQBGBEFNYKB-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO2/c1-11(15-9-3-4-10-15)14(16)12-5-7-13(17-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3
• 分子量: 233.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers N-alkylpyrrolidines Alpha-amino ketones Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Benzenoid - N-alkylpyrrolidine - Monocyclic benzene moiety - Pyrrolidine - Alpha-aminoketone - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Ether - Organic oxide - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

化学的性質と物理的性質

• 分子量: 233.310 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 233.142 Da
• Monoisotopic Mass: 233.142 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 253.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1