4′-Piperidinoacetophenone - ≥97% , CAS No.10342-85-5

CAS: 10342-85-5 Cat. No.: P132594 분자식: C₁₃H₁₇NO 분자량: 203.28 EC 번호: 233-746-2 PubChem CID: 82561

등급 & 순도 ≥97%

Synonyms

1-(4-(PIPERIDIN-1-YL)PHENYL)ETHANONE | 1-{4-(piperidin-1-yl)phenyl}ethanone | 4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydrochloride | FS-4084 | 1-[4-(piperidin-1-yl)phenyl]ethan-1-one | Indole, 3-(2-aminoethyl)-5-fluoro-, hydrochloride | SCHEMBL702430

Storage

Room temperature

Shipped In

Normal

개요

4′-Piperidinoacetophenone undergoes Claisen-Schmidt condensation with substituted benzaldehydes using NaOH-Al2O3 by microwave irradiation to give chalcones. It has antimycobacterial activity.
4′-Piperidinoacetophenone was used as internal standard in the determination of pethidine, a narcotic analgesic drug in body fluids by gas chromatography-tandem mass spectrometry. Pharmacological activity: Selective antimycobacterial activity Bronchodilator compound Modulation of flagellar motility in Chlamydomonas

사양

동의어

1-(4-(PIPERIDIN-1-YL)PHENYL)ETHANONE | 1-{4-(piperidin-1-yl)phenyl}ethanone | 4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydrochloride | FS-4084 | 1-[4-(piperidin-1-yl)phenyl]ethan-1-one | Indole, 3-(2-aminoethyl)-5-fluoro-, hydrochloride | SCHEMBL702430

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

정식 스마일

CC(=O)C1=CC=C(C=C1)N2CCCCC2

IUPAC Name

1-(4-piperidin-1-ylphenyl)ethanone

InChIKey

JCMZZYSPSGHBNM-UHFFFAOYSA-N

INCHI

1S/C13H17NO/c1-11(15)12-5-7-13(8-6-12)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3

이성체 SMILES

CC(=O)C1=CC=C(C=C1)N2CCCCC2

WGK 독일

3

PubChem CID

82561

분자량

203.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpiperidines Acetophenones Dialkylarylamines Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpiperidine - Acetophenone - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aryl alkyl ketone - Monocyclic benzene moiety - Piperidine - Benzenoid - Tertiary amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 녹는점(°C): 85-87°C
• 분자량: 203.280 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 203.131 Da
• Monoisotopic Mass: 203.131 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 213.000
• 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