Cyproconazole - ≥98%, sum of Diastereomers , CAS No.113096-99-4

CAS: 113096-99-4 Cat. No.: C302226 Molecular Weight: 291.78

GRADE & PURITY ≥98%, sum of Diastereomers

Synonyms

Cyproconazole|94361-06-5|Cyproconazol|2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol|Alto|Alto 100SL|Atemi|113096-99-4|Cyproconazole [ISO]|2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol|DTXSID0032601|CHEBI:83748|62

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product Describtion:

Cyproconazol is an azole compound fungicide, commonly used as a wood preservative and as a biocide for protecting fruits and vegetable crops.

Product Application:

Cyproconazol may be used as an analytical reference standard for the quantification of the analyte in processed fruits and vegetables using capillary gas chromatography after gel permeation chromatography.

Specifications

Synonyms

Cyproconazole | 94361-06-5 | Cyproconazol | 2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1, 2, 4-triazol-1-yl)butan-2-ol | Alto | Alto 100SL | Atemi | 113096-99-4 | Cyproconazole [ISO] | 2-(4-chlorophenyl)-3-cyclopropyl-1-(1, 2, 4-triazol-1-yl)butan-2-ol | DTXSID0032601 | CHEBI:83748 | 62

Specifications & Purity

≥98%, sum of Diastereomers

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O
• IUPAC Name: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol
• InChIKey: UFNOUKDBUJZYDE-UHFFFAOYSA-N
• INCHI: 1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
• Isomeric SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O
• Alternate CAS: 94361-06-5
• Molecular Weight: 291.78
• Reaxy-Rn: 8324780
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8324780&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Chlorobenzenes Aryl chlorides Triazoles Tertiary alcohols Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Heteroaromatic compound - Azole - Tertiary alcohol - 1,2,4-triazole - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alcohol - Organopnictogen compound - Organic oxygen compound - Aromatic alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane 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(non-human)

Oculimacula yallundae (312 Activities)

Explore this target

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

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

Discover Target: Nfe2l2

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

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

Discover Target: Nr1i2

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

Oculimacula acuformis (31 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

• Flash Point(°C): >100°C
• Boil Point(°C): >250ºC
• Melt Point(°C): 108ºC
• Molecular Weight: 291.770 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 291.114 Da
• Monoisotopic Mass: 291.114 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 331.000
• 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

References

1. Jianmin Sang, Hong Wang, Yang Yu, Zhongyao Ji, Miaomiao Xia, Ting Hao, Linxi Li, Ren-shan Ge.  (2023)  Azole fungicides inhibit human and rat gonadal 3β-hydroxysteroid dehydrogenases: Structure-activity relationship and in silico docking analysis.  FOOD AND CHEMICAL TOXICOLOGY,      [PMID:37703925] [10.1016/j.fct.2023.114028]

2. 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]

3. Xin-Li Xu, Bin Wang, Yu-Wei Liu, Wen-Xuan Li, Jian-Yuan Wu, Hang Yuan, Xia Xu, Di Chen.  (2022)  In-pipette-tip natural-feather-supported liquid microextraction for conveniently extracting hydrophobic compounds in aqueous samples: A proof-of-concept study.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.108274]

4. 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]