Propiconazole - analytical standard, mixture of isomers , CAS No.60207-90-1

CAS: 60207-90-1 Cat. No.: T114972 Formula: C₁₅H₁₇Cl₂N₃O₂ Molecular Weight: 342.22 Beilstein Registry Number: 9349305 EC Number: 262-104-4

GRADE & PURITY Analytical standard, mixture of isomers

Synonyms

Bumper | CHEBI:8489 | BRN 0841361 | CAS-60207-90-1 | -dioxolan-2-yl)methyl)-1H-1,2,4-triazole | Propiconazole [BSI:ISO] | 1H-1,2,4-Triazole-1-((2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl)methyl | 1ST21171 | CGA-64250 | NCGC00163741-07 | Q414357 | 1

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

Propiconazole is a systemic fungicide and its mode of action involves the inhibition of ergosterol biosynthesis.

Propiconazole may be used as an analytical reference standard for the quantification of the analyte in must, wine samples and environmental samples using different chromatography techniques.

Specifications

Synonyms

Bumper | CHEBI:8489 | BRN 0841361 | CAS-60207-90-1 | -dioxolan-2-yl)methyl)-1H-1,2,4-triazole | Propiconazole [BSI:ISO] | 1H-1,2,4-Triazole-1-((2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl)methyl | 1ST21171 | CGA-64250 | NCGC00163741-07 | Q414357 | 1

Specifications & Purity

analytical standard, mixture of isomers

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528769236
• Canonical Smiles: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
• InChIKey: STJLVHWMYQXCPB-UHFFFAOYSA-N
• INCHI: 1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
• Isomeric SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
• WGK Germany: 3
• RTECS: XZ4620000
• Molecular Weight: 342.22
• Beilstein: 9349305
• Reaxy-Rn: 841361
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=841361&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Ketals Aryl chlorides Triazoles Heteroaromatic compounds 1,3-dioxolanes Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Ketal - Aryl chloride - Aryl halide - Meta-dioxolane - Azole - 1,2,4-triazole - Heteroaromatic compound - Organoheterocyclic compound - Acetal - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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)

VDR Tclin Vitamin D receptor (26531 Activities)

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

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

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

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Alternaria solani (773 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Phytophthora capsici (336 Activities)

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Plasmodium falciparum (966862 Activities)

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Botrytis cinerea (4183 Activities)

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Alternaria alternata (757 Activities)

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Mycosphaerella arachidis (441 Activities)

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Rhizoctonia solani (2251 Activities)

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Sclerotinia sclerotiorum (877 Activities)

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Botryosphaeria berengeriana (484 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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FTL Ferritin light chain (43324 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

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HSP90 (947 Activities)

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Monilinia fructicola (69 Activities)

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Capsicum annuum (15 Activities)

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Puccinia allii (1 Activities)

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Fusarium odoratissimum (44 Activities)

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Musa acuminata AAA Group (20 Activities)

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Fusarium graminearum (1554 Activities)

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Colletotrichum truncatum (198 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive；Air sensitive
• Refractive Index: 1.5468
• Molecular Weight: 342.200 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 341.07 Da
• Monoisotopic Mass: 341.07 Da
• Topological Polar Surface Area: 49.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 377.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1