4'-Dimethylaminoacetophenone - ≥97% , CAS No.2124-31-4

CAS: 2124-31-4 Cat. No.: D123258 Fórmula: C₁₀H₁₃NO Peso molecular: 163.22 Beilstein Registry Number: 14(3)94 Número EC: 642-894-0

GRADE & PURITY ≥97%

Synonyms

1-[4-(Dimethylamino)phenyl]ethanone | Sodium sesquisilicate | SMR000137578 | 3,6-Diphenyl-sym-tetrazine | A815217 | 4'-(N,N-Dimethylamino)acetophenone | AC-16574 | Acetophenone, 4'-(dimethylamino)- | AM20030341 | N8EZQ5S1GC | 2,7-Naphthalenedisulfonicacid

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

1-[4-(Dimethylamino)phenyl]ethanone | Sodium sesquisilicate | SMR000137578 | 3,6-Diphenyl-sym-tetrazine | A815217 | 4'-(N,N-Dimethylamino)acetophenone | AC-16574 | Acetophenone, 4'-(dimethylamino)- | AM20030341 | N8EZQ5S1GC | 2,7-Naphthalenedisulfonicacid

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488185017
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185017
• Sonrisas canónicas: CC(=O)C1=CC=C(C=C1)N(C)C
• IUPAC Name: 1-[4-(dimethylamino)phenyl]ethanone
• InChIKey: HUDYANRNMZDQGA-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO/c1-8(12)9-4-6-10(7-5-9)11(2)3/h4-7H,1-3H3
• Isómeros SMILES: CC(=O)C1=CC=C(C=C1)N(C)C
• Peso molecular: 163.22
• Beilstein: 14(3)94
• Reaxy-Rn: 636778
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636778&ln=

Taxonomic Classification

Taxonomy Tree

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

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

Objetivos asociados (humanos)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: air sensitive
• Punto de fusión (°C): 105°C
• Peso molecular: 163.220 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 163.1 Da
• Monoisotopic Mass: 163.1 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 157.000
• 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

Referencias

1. Chris Tsz-Leung Chan, Chensheng Ma, Ruth Chau-Ting Chan, Hui-Min Ou, Han-Xin Xie, Allen Ka-Wa Wong, Ming-Liang Wang, Wai-Ming Kwok.  (2020)  A long lasting sunscreen controversy of 4-aminobenzoic acid and 4-dimethylaminobenzaldehyde derivatives resolved by ultrafast spectroscopy combined with density functional theoretical study.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS,  22  (15): (8006-8020).  [PMID:32239002] [10.1039/C9CP07014A]

2. Bing Xia, Yuanji Gao, Baocheng Ji, Fengwei Ma, Lisheng Ding, Yan Zhou.  (2018)  Analysis of Compounds Dissolved in Nonpolar Solvents by Electrospray Ionization on Conductive Nanomaterials.  JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,      [PMID:29372550] [10.1007/s13361-017-1873-y]

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store in a cool place under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2124-31-4, the molecular formula is C10H13NO, and the molecular weight is 163.22 g/mol. InChIKey HUDYANRNMZDQGA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.