2',4'-Dimethoxyacetoacetanilide - ≥95% , CAS No.16715-79-0

CAS: 16715-79-0 Cat. No.: D155739 Formula: C₁₂H₁₅NO₄ Peso molecolare: 237.26 Numero EC: 240-770-7

QUALITÀ & PUREZZA ≥95%

Synonyms

N-(2,4-Dimethoxyphenyl)-3-oxobutanamide # | NCGC00246822-01 | NSC 50633 | NSC50633 | Z56887680 | EINECS 240-770-7 | N-(2,4-Dimethoxyphenyl)-3-oxobutanamide, AldrichCPR | A3P6YTL6RH | SMR000528238 | AKOS000199974 | MLS000736669 | starbld0010846 | Acetoacet

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

N-(2,4-Dimethoxyphenyl)-3-oxobutanamide # | NCGC00246822-01 | NSC 50633 | NSC50633 | Z56887680 | EINECS 240-770-7 | N-(2,4-Dimethoxyphenyl)-3-oxobutanamide, AldrichCPR | A3P6YTL6RH | SMR000528238 | AKOS000199974 | MLS000736669 | starbld0010846 | Acetoacet

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

488186334

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186334

Sorrisi canonici

CC(=O)CC(=O)NC1=C(C=C(C=C1)OC)OC

IUPAC Name

N-(2,4-dimethoxyphenyl)-3-oxobutanamide

InChIKey

IQWUCASGTZCNKK-UHFFFAOYSA-N

INCHI

1S/C12H15NO4/c1-8(14)6-12(15)13-10-5-4-9(16-2)7-11(10)17-3/h4-5,7H,6H2,1-3H3,(H,13,15)

Isomeri SMILES

CC(=O)CC(=O)NC1=C(C=C(C=C1)OC)OC

Peso molecolare

237.26

Reaxy-Rn

1843377

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1843377&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Methoxyanilines Anilides Phenoxy compounds N-arylamides Anisoles Alkyl aryl ethers Fatty amides 1,3-dicarbonyl compounds Secondary carboxylic acid amides Ketones Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dimethoxybenzene - M-dimethoxybenzene - Anilide - Methoxyaniline - Anisole - Phenol ether - N-arylamide - Phenoxy compound - Alkyl aryl ether - Fatty acyl - 1,3-dicarbonyl compound - Fatty amide - Carboxamide group - Secondary carboxylic acid amide - Ketone - Carboxylic acid derivative - Ether - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

Obiettivi associati (umani)

EYA2 Tbio Eyes absent homolog 2 (5884 Activities)

Discover Target: EYA2

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Obiettivi associati (non umani)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 96 °C
• Peso molecolare: 237.250 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 237.1 Da
• Monoisotopic Mass: 237.1 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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