Diniconazole - Moligand™, ≥95% , CAS No.83657-24-3

CAS: 83657-24-3 Cat. No.: D1511332 Molecular Weight: 326.22 Beilstein Registry Number: 9202976 EC Number: 617-485-5

GRADE & PURITY Moligand™, ≥95%

Synonyms

S-3308 | Rac-diniconazole | (E)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Diniconazole (S-3308) is a newly developed fungicide. Diniconazole exhibits fungicidal activity against Bolrytis cintrca, Sordaria fumicola, Fusarium graminearum, Sclerotium cepivornm, and Bipolaris sorokiniana with IC50 values of 0.012, <0.001, 0.008, 0.02, and 0.06 mg/L, respectively. Diniconazole can be used in research related to the prevention and control of plant fungal diseases and plant growth regulation.

Specifications

Synonyms

S-3308 | Rac-diniconazole | (E)-1-(2, 4-Dichlorophenyl)-4, 4-dimethyl-2-(1H-1, 2, 4-triazol-1-yl)pent-1-en-3-ol

Specifications & Purity

Moligand™, ≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Grade

Moligand™

Purity

≥95%

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

Chemical and Physical Properties

• Sensitivity: air 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

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