Penconazole - Moligand™,≥98% , CAS No.66246-88-6

CAS: 66246-88-6 Cat. No.: P769212 Molecular Weight: 284.18 Beilstein Registry Number: 541488 EC Number: 266-275-6 PubChem CID: 91693

GRADE & PURITY Moligand™, ≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Penconazole is a typical triazole fungicide, and mainly applied on apples, grapes, and vegetables to control powdery mildew. Penconazole inhibits sterol biosynthesis in fungi. Penconazole decrease AChE activity in the cerebrum and cerebellum of rats.

Specifications

Specifications & Purity

Moligand™, ≥98%

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

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 1-[2-(2,4-dichlorophenyl)pentyl]-1,2,4-triazole
• InChIKey: WKBPZYKAUNRMKP-UHFFFAOYSA-N
• INCHI: 1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
• Isomeric SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 91693
• Molecular Weight: 284.18
• Beilstein: 541488

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: Aryl chlorides Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aryl halide - Aryl chloride - Heteroaromatic compound - 1,2,4-triazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 284.180 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 283.064 Da
• Monoisotopic Mass: 283.064 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 252.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. 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]

2. Jing Nie, Jiabei Zhou, Yi Shen, Ruimiao Lin, Haihong Hu, Kui Zeng, Huichang Bi, Min Huang, Lushan Yu, Su Zeng, Jing Miao.  (2023)  Studies on the interaction of five triazole fungicides with human renal transporters in cells.  TOXICOLOGY IN VITRO,      [PMID:36669674] [10.1016/j.tiv.2023.105555]

3. Yulong Wang, Junli Xu, Yulou Qiu, Pan Li, Beibei Liu, Lifei Yang, Bogdan Barnych, Bruce D. Hammock, Cunzheng Zhang.  (2019)  Highly Specific Monoclonal Antibody and Sensitive Quantum Dot Beads-Based Fluorescence Immunochromatographic Test Strip for Tebuconazole Assay in Agricultural Products.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:31356079] [10.1021/acs.jafc.9b02832]

4. Ruiyu Liang, Yi Peng, Yuling Hu, Gongke Li.  (2019)  A hybrid triazine-imine core-shell magnetic covalent organic polymer for analysis of pesticides in fruit samples by ultra high performance liquid chromatography with tandem mass spectrometry.  JOURNAL OF SEPARATION SCIENCE,  42  (7): (1432-1439).  [PMID:30680889] [10.1002/jssc.201801299]