4'-Benzyloxyacetophenone - ≥98% , CAS No.54696-05-8

CAS: 54696-05-8 Cat. No.: B152284 分子式: C₁₅H₁₄O₂ 分子量: 226.28 Beilstein Registry Number: 8(4)345 EC番号: 640-261-3

GRADE & PURITY ≥98%

Synonyms

B3365 | STK728880 | AM81188 | STR06633 | 2-PHENYL-QUINOLINE-4-CARBOXYLICACIDHYDRAZIDE | NSC226144 | SCHEMBL42302 | 4 inverted exclamation mark -Benzyloxyacetophenone | AB01319170-02 | 1-[4-(benzyloxy) phenyl]ethanone | NSC 10752 | 1-[4-(Benzyloxy)phenyl]e

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

B3365 | STK728880 | AM81188 | STR06633 | 2-PHENYL-QUINOLINE-4-CARBOXYLICACIDHYDRAZIDE | NSC226144 | SCHEMBL42302 | 4 inverted exclamation mark -Benzyloxyacetophenone | AB01319170-02 | 1-[4-(benzyloxy) phenyl]ethanone | NSC 10752 | 1-[4-(Benzyloxy)phenyl]e

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 488188972
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488188972
• カノニカル・スマイル: CC(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2
• IUPAC Name: 1-(4-phenylmethoxyphenyl)ethanone
• InChIKey: MKYMYZJJFMPDOA-UHFFFAOYSA-N
• INCHI: 1S/C15H14O2/c1-12(16)14-7-9-15(10-8-14)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
• 異性体SMILES: CC(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2
• 分子量: 226.28
• Beilstein: 8(4)345
• Reaxy-Rn: 1912124
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1912124&ln=

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: Acetophenones Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl alkyl ketones Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Phenoxy compound - Aryl alkyl ketone - Phenol ether - Benzoyl - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ether - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic 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

関連ターゲット（人間）

MAOB Tclin Amine oxidase [flavin-containing] B (1 Activities)

Discover Target: MAOB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 91-92°C
• 分子量: 226.270 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 226.099 Da
• Monoisotopic Mass: 226.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 235.000
• 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