3-(Dimethylamino)-1-phenyl-2-propen-1-one - ≥98% , CAS No.1201-93-0

CAS: 1201-93-0 Cat. No.: D166408 Peso molecular: 175.23 Número EC: 654-131-9

GRADE & PURITY ≥98%

Synonyms

(E)-3-(DIMETHYLAMINO)-1-PHENYL-2-PROPEN-1-ONE | 2-propen-1-one, 3-(dimethylamino)-1-phenyl-, | AMY11913 | EN300-180825 | MLS000696182 | (E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;3-(Dimethylamino)-1-phenyl-2-propen-1-one | SCHEMBL425338 | BRN 2208088 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(E)-3-(DIMETHYLAMINO)-1-PHENYL-2-PROPEN-1-ONE | 2-propen-1-one, 3-(dimethylamino)-1-phenyl-, | AMY11913 | EN300-180825 | MLS000696182 | (E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;3-(Dimethylamino)-1-phenyl-2-propen-1-one | SCHEMBL425338 | BRN 2208088 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488195540
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195540
• Sonrisas canónicas: CN(C)C=CC(=O)C1=CC=CC=C1
• IUPAC Name: (E)-3-(dimethylamino)-1-phenylprop-2-en-1-one
• InChIKey: HUTKDPINCSJXAA-CMDGGOBGSA-N
• INCHI: 1S/C11H13NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-9H,1-2H3/b9-8+
• Isómeros SMILES: CN(C)/C=C/C(=O)C1=CC=CC=C1
• Peso molecular: 175.23
• Reaxy-Rn: 1100334
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1100334&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Vinylogous amides Enones Acryloyl compounds Trialkylamines Enamines Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Aryl ketone - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Vinylogous amide - Ketone - Tertiary amine - Tertiary aliphatic amine - Enamine - Allylamine - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Objetivos asociados (humanos)

HepG2 (196354 Activities)

Explore this target

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

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

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

Objetivos asociados (no humanos)

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 92 °C
• Peso molecular: 175.230 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 175.1 Da
• Monoisotopic Mass: 175.1 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Referencias

1. Yali Feng, Luyan Yang, Yingxing Li, Chuanfang Zhao, Nuermaimaiti Yisimayili, Jinhui Yang, Xincun Dou, Baiyi Zu.  (2025)  Electron-Donating/Accepting Group Modulation Enhanced Fluorescent Sensing of Synthetic Cannabinoid JWH-018 via Through-Space Charge Transfer.  ANALYTICAL CHEMISTRY,      [PMID:40778603] [10.1021/acs.analchem.5c02786]