3′,5′-Dimethoxyacetophenone - ≥98% , CAS No.39151-19-4

CAS: 39151-19-4 Cat. No.: D471019 Peso molecular: 180.2 Número EC: 254-322-3

GRADE & PURITY ≥98%

Synonyms

PD197103 | SY013480 | DTXSID30959951 | InChI=1/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3 | AB00953 | (+/-)-2,6-diamino-4,5,6,7-tetrahydrobenzothiazole | 5-fluoro-2,3-dihydro-1H-1,3-benzodiazol-2-one | SMR000019184 | 1-(3,5-Dimethoxyphenyl)etha

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Description

3′,5′-Dimethoxyacetophenone was used as starting reagent in the synthesis of 5,7-dimethoxy-3-methylindazole. It was used in the synthesis of (R)-(+)-1-(3,5-dimethoxyphenyl)ethyl acetate-ether-180.

Specifications

Sinónimos

PD197103 | SY013480 | DTXSID30959951 | InChI=1/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H, 1-3H3 | AB00953 | (+/-)-2, 6-diamino-4, 5, 6, 7-tetrahydrobenzothiazole | 5-fluoro-2, 3-dihydro-1H-1, 3-benzodiazol-2-one | SMR000019184 | 1-(3, 5-Dimethoxyphenyl)etha

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488186957
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186957
• Sonrisas canónicas: CC(=O)C1=CC(=CC(=C1)OC)OC
• IUPAC Name: 1-(3,5-dimethoxyphenyl)ethanone
• InChIKey: YJKHOUIVWKQRSL-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3
• Isómeros SMILES: CC(=O)C1=CC(=CC(=C1)OC)OC
• WGK Alemania: 3
• RTECS: KM5775717
• Peso molecular: 180.2
• Reaxy-Rn: 2045586
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045586&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: Dimethoxybenzenes Acetophenones Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - M-dimethoxybenzene - Dimethoxybenzene - Acetophenone - Phenoxy compound - Methoxybenzene - Aryl alkyl ketone - Anisole - Phenol ether - Benzoyl - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ether - Organic oxide - 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)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

Objetivos asociados (no humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water
• Índice de refracción: 1.5430
• Punto de inflamación (°F): 230 °F
• Punto de inflamación (°C): >110 °C
• Punto de ebullición (°C): 290.5°C
• Punto de fusión (°C): 33-34°C
• Peso molecular: 180.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 167.000
• 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