Diniconazole - analytical standard, ≥99.5% , CAS No.83657-24-3

CAS: 83657-24-3 Cat. No.: D110041 Molecular Weight: 326.22 Beilstein Registry Number: 9202976 EC Number: 617-485-5

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-, (E)- | NCGC00168303-01 | (E)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)-4,4-dimethyl-1-penten-3-ol | Q27157324 | Spotless, Mixor | A838806 | p-Mentha-1,3,5,8-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1H-1, 2, 4-Triazole-1-ethanol, beta-((2, 4-dichlorophenyl)methylene)-alpha-(1, 1-dimethylethyl)-, (E)- | NCGC00168303-01 | (E)-1-(2, 4-dichlorophenyl)-2-(1, 2, 4-triazol-1-yl)-4, 4-dimethyl-1-penten-3-ol | Q27157324 | Spotless, Mixor | A838806 | p-Mentha-1, 3, 5, 8-

Specifications & Purity

analytical standard, ≥99.5%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Action Type

INHIBITOR

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
• IUPAC Name: (E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
• InChIKey: FBOUIAKEJMZPQG-AWNIVKPZSA-N
• INCHI: 1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+
• Isomeric SMILES: CC(C)(C)C(/C(=C\C1=C(C=C(C=C1)Cl)Cl)/N2C=NC=N2)O
• Molecular Weight: 326.22
• Beilstein: 9202976
• Reaxy-Rn: 8265704
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8265704&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamyl alcohols

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamyl alcohols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamyl alcohols
• Alternative Parents: Dichlorobenzenes Aryl chlorides Triazoles Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamyl alcohol - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Secondary alcohol - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
• External Descriptors: Conazole 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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Oryza sativa (2923 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 134-156°C
• Molecular Weight: 326.200 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 325.075 Da
• Monoisotopic Mass: 325.075 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 384.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Xiaoyu Yang.  (2023)  Simultaneous Enantioseparation of Three Chiral Antifungal Pesticides by Hydroxypropyl-γ-CD-Modified Micellar Electrokinetic Chromatography.  Journal of Analytical Methods in Chemistry,      [PMID:37849914] [10.1155/2023/9993526]

2. Ruiyu Fu, Tingze Ren, Yanhui Zhang, Qingxin Lu, Xiaoli Guo, Xin Di.  (2023)  Hexafluoroisopropanol-based supramolecular solvent for liquid phase microextraction of triazole fungicides in drinking water and beverages.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.108842]

3. Yang Liu, Liqiang Liu, Xinxin Xu, Chuanlai Xu, Liguang Xu.  (2023)  Gold nanoparticle-based lateral flow immunoassay for the rapid detection of flutriafol residues in food.  Materials Chemistry Frontiers,  7  (5): (955-963).  [PMID:] [10.1039/D2QM01231F]

4. Wenhui Li, Ying Gu, Zikun Liu, Rimao Hua, Xiangwei Wu, Jiaying Xue.  (2022)  Development of a polyurethane-coated thin film solid phase microextraction device for multi-residue monitoring of pesticides in fruit and tea beverages.  JOURNAL OF SEPARATION SCIENCE,  46  (2): (2200661).  [PMID:36373185] [10.1002/jssc.202200661]

5. Min Sun, Haili Sun, Juanjuan Feng, Jiaqing Feng, Jing Fan, Mingxia Sun, Yang Feng.  (2022)  Carbonized metal-organic framework-74/carbon aerogel composites for the efficient extraction of triazole fungicides from fruits and vegetables.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:36219967] [10.1016/j.chroma.2022.463552]

6. Haili Sun, Juanjuan Feng, Jiaqing Feng, Mingxia Sun, Yang Feng, Min Sun.  (2022)  Carbon aerogels derived from waste paper for pipette-tip solid-phase extraction of triazole fungicides in tomato, apple and pear.  FOOD CHEMISTRY,      [PMID:35816989] [10.1016/j.foodchem.2022.133633]

7. Liu Yang, Xu Xinxin, Liu Liqiang, Xu Liguang, Kuang Hua, Xu Chuanlai.  (2022)  Gold-based lateral-flow strip for the detection of penconazole in watermelon and cucumber samples.  Food Quality and Safety,      [PMID:] [10.1093/fqsafe/fyac007]

8. Jian Zhu, Shuang Zhang, Guo-jun Weng, Jian-jun Li, Jun-wu Zhao.  (2021)  Spiky yolk-shell AuAg bimetallic nanorods with uniform interior gap for the SERS detection of thiram residues in fruit juice.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:34198118] [10.1016/j.saa.2021.120108]

9. Suling Zhang, Ziluo Hua, Hongting Zhao, Weixuan Yao, Yuanzhao Wu, Defeng Fu, Jiancong Sun.  (2021)  Defective Zr-based metal–organic frameworks as sorbent for the determination of fungicides in environmental water samples by rapid dispersive micro-solid-phase extraction coupled to liquid chromatography/mass spectrometry.  JOURNAL OF SEPARATION SCIENCE,  44  (10): (2113-2120).  [PMID:33721403] [10.1002/jssc.202001240]

10. Weixuan Yao, Zhefeng Fan, Suling Zhang.  (2019)  Preparation of metal-organic framework UiO-66-incorporated polymer monolith for the extraction of trace levels of fungicides in environmental water and soil samples.  JOURNAL OF SEPARATION SCIENCE,  42  (16): (2679-2686).  [PMID:31177628] [10.1002/jssc.201900168]

11. Xiao-jing Mao, Jing Li, Dan Liu, Ting Qiao, Liyun Ma, Xiao Sun, Li Xu, Zhi-guo Shi.  (2017)  Flow-through silica: A potential matrix for fast chromatographic enantioseparation with high enantioselectivity.  TALANTA,      [PMID:29136866] [10.1016/j.talanta.2017.09.093]

12. Shuaihua Zhang, Qian Yang, Wenchang Wang, Chun Wang, Zhi Wang.  (2016)  Covalent Bonding of Metal–Organic Framework-5/Graphene Oxide Hybrid Composite to Stainless Steel Fiber for Solid-Phase Microextraction of Triazole Fungicides from Fruit and Vegetable Samples.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:26998567] [10.1021/acs.jafc.5b05831]