Dimethomorph - analytical standard, ≥98%, mixture of E and Z isomers , CAS No.110488-70-5

CAS: 110488-70-5 Cat. No.: D110040 分子式: C₂₁H₂₂ClNO₄ 分子量: 387.86 Beilstein Registry Number: 8794474 EC番号: 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

概要

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

同義語

(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

仕様と純度

analytical standard, ≥98%, mixture of E and Z isomers

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

パブケム・シド

504763977

パブケム・シド・ウル

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

カノニカル・スマイル

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+

異性体SMILES

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

WGKドイツ

2

RTECS

QE0478300

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility：DMSO
• 感度: Moisture sensitive
• 融点（°C）: 125-149°C
• 分子量: 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