Dimetomorfo - padrão analítico, ≥98%, mistura de isómeros E e Z , CAS No.110488-70-5

CAS: 110488-70-5 Cat. No.: D110040 Fórmula: C₂₁H₂₂ClNO₄ Peso molecular: 387.86 Beilstein Registry Number: 8794474 Número CE: 404-200-2

GRADE & PURITY Analytical standard, ≥98%, mixture of E and Z isomers

Synonyms

(E)-Dimethomorph | SCHEMBL2081736 | Q14850344 | UNII-NU7EH56J7K | Morpholine, 4-[(2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]- | CME 151 | Dimethomorph E | (2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en

Storage

Room temperature

Shipped In

Normal

Visão geral

Dimethomorph is a fungicide belongs to the fungicide group of sterol biosynthesis inhibitor. Dimethomorph can inhibit fungal cell wall formation. Dimethomorph also inhibits androgen receptor (AR) activity in MDA-kb2 cells with an IC20 of 0.263 µM.

Specifications

Sinónimos

(E)-Dimethomorph | SCHEMBL2081736 | Q14850344 | UNII-NU7EH56J7K | Morpholine, 4-[(2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]- | CME 151 | Dimethomorph E | (2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en

Especificações e pureza

padrão analítico, ≥98%, mistura de isómeros E e Z

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Padrão analítico

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504763977

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763977

Sorrisos canónicos

COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC

IUPAC Name

(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one

InChIKey

QNBTYORWCCMPQP-NBVRZTHBSA-N

INCHI

1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+

SMILES isoméricas

COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC

WGK Alemanha

2

RTECS

QE0478300

Peso molecular

387.86

Beilstein

8794474

Reaxy-Rn

8396839

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8396839&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Cinnamic acids and derivatives Dimethoxybenzenes Styrenes Phenoxy compounds Anisoles Alkyl aryl ethers Chlorobenzenes Aryl chlorides Morpholines Tertiary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Cinnamic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenoxy compound - Phenol ether - Styrene - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Oxazinane - Aryl chloride - Aryl halide - Morpholine - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Dialkyl ether - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: Morpholine fungicides

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

Alvos associados (humanos)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility：DMSO
• Sensibilidade: Moisture sensitive
• Ponto de fusão (°C): 125-149°C
• Peso molecular: 387.900 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 387.124 Da
• Monoisotopic Mass: 387.124 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 512.000
• 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