Buprofezin solution - analytical standard, 100μg/ml in acetone , CAS No.69327-76-0

CAS: 69327-76-0 Cat. No.: B110012 Molecular Weight: 305.44 Beilstein Registry Number: 8324923 EC Number: 614-948-3

GRADE & PURITY Analytical standard, 100μg/ml in acetone

Synonyms

Buprofenzin | Buprofezin [ISO] | HSDB 7610 | SCHEMBL11019557 | SCHEMBL26901 | 2-t-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one | (2Z)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one | Q27119841 | (Z)-2-[(1,1-dimethylethyl)i

Storage

Protected from light,Store at -20°C,Argon charged,Desiccated,Cool

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Buprofenzin | Buprofezin [ISO] | HSDB 7610 | SCHEMBL11019557 | SCHEMBL26901 | 2-t-butylimino-5-phenyl-3-propan-2-yl-1, 3, 5-thiadiazinan-4-one | (2Z)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1, 3, 5-thiadiazinan-4-one | Q27119841 | (Z)-2-[(1, 1-dimethylethyl)i

Specifications & Purity

analytical standard, 100μg/ml in acetone

Storage

Protected from light, Store at -20°C, Argon charged, Desiccated, Cool

Shipped In

Ice chest + Ice pads

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2
• IUPAC Name: 2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one
• InChIKey: PRLVTUNWOQKEAI-UHFFFAOYSA-N
• INCHI: 1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
• Isomeric SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2
• WGK Germany: 2
• RTECS: XI2865000
• Molecular Weight: 305.44
• Beilstein: 8324923
• Reaxy-Rn: 1010518
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1010518&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiadiazinanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiadiazinanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiadiazinanes
• Alternative Parents: Benzene and substituted derivatives Ureas Isothioureas Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Thiadiazinane - Benzenoid - Isothiourea - Carbonic acid derivative - Urea - Carboximidamide - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiadiazinanes. These are organic heterocyclic compounds containing a six-membered saturated heterocycle with two nitrogen, one sulfur, and three carbon atoms.
• External Descriptors: ureas - thiadiazinane

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: Light sensitive.
• Refractive Index: 1.52-1.522
• Flash Point(°F): 312.8℉
• Flash Point(°C): 156°C
• Boil Point(°C): 273°C
• Melt Point(°C): 104-106°C
• Molecular Weight: 305.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 305.156 Da
• Monoisotopic Mass: 305.156 Da
• Topological Polar Surface Area: 61.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 408.000
• 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

References

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2. Weiqian Liang, Juntao Wang, Xiaohuan Zang, Wenhuan Dong, Chun Wang, Zhi Wang.  (2017)  Barley husk carbon as the fiber coating for the solid-phase microextraction of twelve pesticides in vegetables prior to gas chromatography–mass spectrometric detection.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:28237260] [10.1016/j.chroma.2017.02.034]

3. Weiping Wang, Hualing Zhu, Shumin Cui, Jigen Miao, Jianrong Chen.  (2014)  Ultrasound-assisted dispersive liquid–liquid microextraction based on solidification of floating organic droplets coupled with gas chromatography for the determination of pesticide residues in water samples.  Analytical Methods,  6  (10): (3388-3394).  [PMID:] [10.1039/C3AY42331J]

4. Cui Shumin, Chen Qianxia, Wang Weiping, Miao Jigen, Wang Aijun, Chen Jianrong.  (2013)  Ultra-Preconcentration and Determination of Multiple Pesticide Residues in Water Samples Using Ultrasound-Assisted Dispersive Liquid–Liquid Microextraction and GC-FID.  CHROMATOGRAPHIA,  76  (11): (671-678).  [PMID:] [10.1007/s10337-013-2441-7]

5. Lin Kai, Wu Hongxin, Li Zhongsheng, Zhong Zichun, He Liuyan, Guo Yujing, Zhang Jie, Xu Xiaoxia, Zhang Wenqing, Jin Fengliang, Pang Rui.  (2025)  Phylogenetic and toxicogenomic profiling of CYPomes to elucidate convergent and divergent insecticide resistance profiles in three rice planthopper species.  JOURNAL OF PEST SCIENCE,      [PMID:] [10.1007/s10340-025-01913-2]

6. Yilin Zhan, Zhongyong Xu, Lei Wang, Mingle Li, Xiaoqiang Chen, Taisheng Wang, Na Zhang, Bin Liu.  (2025)  Co-binding-based supramolecular sensor array for fluorescence recognition of chitin synthesis inhibitors.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2025.139149]

7. Conghui Shan, Chenxin Gong, Yingying Yu, Weixia Zhang, Difei Tong, Kaiwen Hu, Yan Gao, Yang Shu, Xunyi Zhang, Guangxu Liu, Wei Shi.  (2026)  Buprofezin induces exoskeletal defects in the whiteleg shrimp Litopenaeus vannamei: From mechanical properties to molecular mechanisms.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:] [10.1016/j.jhazmat.2026.141675]