3'-Aminoacetophenone - ≥97% , CAS No.99-03-6

CAS: 99-03-6 Cat. No.: A107200 Fórmula: C₈H₉NO Peso molecular: 135.16 Beilstein Registry Number: 386009 Número EC: 202-722-3

GRADE & PURITY ≥97%

Synonyms

3 inverted exclamation mark -Aminoacetophenone | 3-amino acetophenone | 3-Aminoacetofenon | BDBM50546257 | 3 inverted exclamation marka-Aminoacetophenone | 3-aminoacetophenon | H366ULD45X | STR02986 | Ethanone, 1-(3-aminophenyl)- | Q27453668 | m-Aminoacet

Storage

Room temperature

Shipped In

Normal

Descripción general

Product Description：

3′-Aminoacetophenone acts as bifunctional coupling reagent during the synthesis of pyrimidines.
3′-Aminoacetophenone (3-Acetylaniline) was used as reagent during the asymmetric total synthesis of pactamycin.It was used as starting reagent during the synthesis of curcumin mimics with substituted sulfonyl group.

Specifications

Sinónimos

3 inverted exclamation mark -Aminoacetophenone | 3-amino acetophenone | 3-Aminoacetofenon | BDBM50546257 | 3 inverted exclamation marka-Aminoacetophenone | 3-aminoacetophenon | H366ULD45X | STR02986 | Ethanone, 1-(3-aminophenyl)- | Q27453668 | m-Aminoacet

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488180418
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180418
• Sonrisas canónicas: CC(=O)C1=CC(=CC=C1)N
• IUPAC Name: 1-(3-aminophenyl)ethanone
• InChIKey: CKQHAYFOPRIUOM-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
• Isómeros SMILES: CC(=O)C1=CC(=CC=C1)N
• WGK Alemania: 2
• RTECS: AM5800000
• Peso molecular: 135.16
• Beilstein: 386009
• Reaxy-Rn: 386009
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386009&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 Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aniline or substituted anilines - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - 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)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

PPIB Tchem Cyclophilin B (53 Activities)

Discover Target: PPIB

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

PPIA Tclin Cyclophilin A (674 Activities)

Discover Target: PPIA

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility in water: Practically insoluble; Soluble in Ether,Alcohol
• Punto de ebullición (°C): 289-290°C
• Punto de fusión (°C): 94-98°C
• Peso molecular: 135.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 135.068 Da
• Monoisotopic Mass: 135.068 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• 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. Wenguang Wang, Yanqiu Zhang, Xiaobin Yang, Haixiang Sun, Yadong Wu, Lu Shao.  (2022)  Monovalent Cation Exchange Membranes with Janus Charged Structure for Ion Separation.  Engineering,      [PMID:] [10.1016/j.eng.2021.09.020]

2. Heng Tang, Tian-Tian Guo, Jin-xing Zhong, Ze-Yu Wu, Xiao-Yu Duan, Yu-Ze Sun, Ya-Ping Xue, Yu-Guo Zheng.  (2026)  Biocatalytic Bamberger Rearrangement for the Synthesis of 3-Amino-2-hydroxyacetophenone via Hydroxylaminobenzene Mutase Engineering and Multi-Enzyme System Assembly.  Biotechnology Journal,  21  (4): (e70225).  [PMID:42003450] [10.1002/biot.70225]