GRADE & PURITY Analytical standard

Synonyms

1-methylpyrazole-4-boronic acid, pinacol ester | tricyclohexyl(1H-1,2,4-triazol-1-yl)tin | Tricyclotin | DTXSID90378801 | Stannane, (1H-1,2,4-triazol-1-yl)tricyclohexyl- | Tri(cyklohexyl)-1H-1,2,4-triazol-1-ylstannium | EINECS 255-209-1 | Azocyclotin [BSI

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Overview

An organotin contact acaricide effective against phytophagous mites

Specifications

Synonyms

1-methylpyrazole-4-boronic acid, pinacol ester | tricyclohexyl(1H-1, 2, 4-triazol-1-yl)tin | Tricyclotin | DTXSID90378801 | Stannane, (1H-1, 2, 4-triazol-1-yl)tricyclohexyl- | Tri(cyklohexyl)-1H-1, 2, 4-triazol-1-ylstannium | EINECS 255-209-1 | Azocyclotin [BSI

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice, FedEx DG Service

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)N4C=NC=N4
• IUPAC Name: tricyclohexyl(1,2,4-triazol-1-yl)stannane
• InChIKey: ONHBDDJJTDTLIR-UHFFFAOYSA-N
• INCHI: 1S/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1
• Isomeric SMILES: C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)N4C=NC=N4
• WGK Germany: 3
• RTECS: WH8637700
• UN Number: 3146
• Packing Group: I
• Molecular Weight: 436.22
• Beilstein: 621636
• Reaxy-Rn: 621636
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=621636&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: Heteroaromatic compounds Trialkyltins Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic tin salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,4-triazole - Trialkyltin - Azacycle - Organic metal salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic tin salt - Organic salt - Organotin compound - Organonitrogen compound - Organometallic compound - Organic post-transition metal moeity - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
• External Descriptors: Acaricides

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

• Solubility: Insoluble in water.
• Molecular Weight: 436.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 437.185 Da
• Monoisotopic Mass: 437.185 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 339.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3

References

1. Xiaotong Wang, Shen Jiang, Zhehan Liu, Xiaomeng Sun, Zhe Zhang, Xubin Quan, Tian Zhang, Weikang Kong, Xiaotong Yang, Yang Li.  (2023)  Integrated surface-enhanced Raman spectroscopy and convolutional neural network for quantitative and qualitative analysis of pesticide residues on pericarp.  FOOD CHEMISTRY,      [PMID:38150903] [10.1016/j.foodchem.2023.138214]

2. Fang Jiao, Yongfang Ma, Tiantian Hu, Kun Qiao, Yao Jiang, Wei Zhu, Quan Jin, Wenjun Gui.  (2022)  Prolonged exposure of azocyclotin induced inter- and transgenerational endocrine disruption on Danio rerio linked to transcriptomic and DNA methylomic alterations.  CHEMOSPHERE,      [PMID:35526687] [10.1016/j.chemosphere.2022.134847]

3. Zhang Chao, Zhao Fengnian, He Yahui, She Yongxin, Hong Sihui, Ma Jun, Wang Miao, Cao Zhen, Li Tengfei, EI-Aty A. M. Abd, Ping Jianfeng, Ying Yibin, Wang Jing.  (2019)  A disposable electrochemical sensor based on electrospinning of molecularly imprinted nanohybrid films for highly sensitive determination of the organotin acaricide cyhexatin.  MICROCHIMICA ACTA,  186  (8): (1-10).  [PMID:31270627] [10.1007/s00604-019-3631-2]