Pyridaben - analytical standard, ≥99% , CAS No.96489-71-3

CAS: 96489-71-3 Cat. No.: P109924 Peso molecular: 364.93 Beilstein Registry Number: 7933972 Número EC: 405-700-3

GRADE & PURITY Analytical standard, ≥99%

Synonyms

CAS-96489-71-3 | Pyramite | 2-t-butyl-5-(p-t-butylbenzylthio)-4-chloro-3(2H)-pyridazinone | AKOS015897404 | Pyridaben 10 microg/mL in Cyclohexane | MFCD00133627 | SMR000550490 | SR-01000789284 | Damanlin | tetraacetate | 3(2H)-Pyridazinone, 4-chloro-2-(1,

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

CAS-96489-71-3 | Pyramite | 2-t-butyl-5-(p-t-butylbenzylthio)-4-chloro-3(2H)-pyridazinone | AKOS015897404 | Pyridaben 10 microg/mL in Cyclohexane | MFCD00133627 | SMR000550490 | SR-01000789284 | Damanlin | tetraacetate | 3(2H)-Pyridazinone, 4-chloro-2-(1,

Especificaciones y pureza

analytical standard, ≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl
• IUPAC Name: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one
• InChIKey: DWFZBUWUXWZWKD-UHFFFAOYSA-N
• INCHI: 1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
• Isómeros SMILES: CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl
• WGK Alemania: 3
• RTECS: UR6149000
• Número ONU: 3077
• Peso molecular: 364.93
• Beilstein: 7933972
• Reaxy-Rn: 7933972
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7933972&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Pyridazinones Alkylarylthioethers Vinylogous thioesters Aryl chlorides Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Aryl thioether - Pyridazinone - Alkylarylthioether - Aryl chloride - Aryl halide - Pyridazine - Vinylogous thioester - Heteroaromatic compound - Lactam - Azacycle - Thioether - Sulfenyl compound - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: Pesticides

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

Objetivos asociados (humanos)

NR2F2 Tchem COUP transcription factor 2 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GALR3 Tchem Galanin receptor type 3 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

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

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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

AR Tclin Androgen Receptor (11781 Activities)

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

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CSNK1D Tchem Casein kinase I delta (4546 Activities)

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

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

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GALR3 Tchem Galanin receptor 3 (273 Activities)

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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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U2OS (164939 Activities)

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HepG2 (196354 Activities)

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Jurkat (10389 Activities)

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CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)

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FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

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GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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

NR2F2 Tchem COUP transcription factor 2 (234 Activities)

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

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BRPF1 Tchem Peregrin (2217 Activities)

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HEK-293T (167025 Activities)

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Objetivos asociados (no humanos)

Aplnr Apelin receptor (201 Activities)

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

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

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Streptococcus (3973 Activities)

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Plasmodium falciparum (966862 Activities)

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Tetranychus urticae (2600 Activities)

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Streptococcus sp. 'group A' (3417 Activities)

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Serine/threonine-protein phosphatase (23 Activities)

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Alpha trans-inducing protein (VP16) (945 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

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Bemisia tabaci (599 Activities)

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

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ska Streptokinase A (5805 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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ATP-dependent molecular chaperone HSP82 (2186 Activities)

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

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

Tetranychus kanzawai (8 Activities)

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Bombus terrestris (160 Activities)

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Tetranychus cinnabarinus (1124 Activities)

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SARS-CoV-2 (38078 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 364.900 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 364.138 Da
• Monoisotopic Mass: 364.138 Da
• Topological Polar Surface Area: 58.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 535.000
• 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

Referencias

1. Mei-ting Guo, Ting-feng Shi, Run Tian, Ping Lu, Ting-tiao Pan.  (2023)  Adsorption behavior of pyridaben on silver surface and detection of pyridaben residues in apple.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.109635]

2. Jiaxuan Fan, Jing Li, Wenfeng Zhou, Haixiang Gao, Runhua Lu.  (2022)  A low-cost, efficient and selective detection method of acaricide residues: Adsorption study.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.108325]

3. Gu Yu-Xin, Yan Tian-Ci, Yue Zi-Xuan, Li Min-Hui, Zheng Hui, Wang Shu-Ling, Cao Jun.  (2022)  Dispersive Micro-solid-Phase Extraction of Acaricides from Fruit Juice and Functional Food Using Cucurbituril as Sorbent.  Food Analytical Methods,  15  (5): (1356-1367).  [PMID:] [10.1007/s12161-021-02209-8]

4. Ning Shen, Yao Li, Kipchoge Leviticus, Xiao Li Chang, Tao Tang, Li Cui, Zhao Jun Han, Chun Qing Zhao.  (2021)  Effect of broflanilide on the phytophagous mite Tetranychus urticae and the predatory mite Typhlodromips swirskii.  PEST MANAGEMENT SCIENCE,  77  (6): (2964-2970).  [PMID:33624401] [10.1002/ps.6335]

5. Xiao-Chun Ma, Zong-Qin Ma, Meng-Xin Zhao, Ying-Hui Wang, Yuan Peng, Xin Guo, Fang-Huan Wang, Zhe Meng, Hao-Bo Zheng.  (2020)  Facile synthesis of magnetic molybdenum disulfide@graphene nanocomposite with amphiphilic properties and its application in solid-phase extraction for a wide polarity of insecticides in wolfberry samples.  Analytical Methods,  13  (5): (672-684).  [PMID:33475104] [10.1039/D0AY01939A]

6. Kipchoge Leviticus, Li Cui, Han Ling, Zhong-Qiang Jia, Qiu-Tang Huang, Zhao-Jun Han, Chun-Qing Zhao, Lu Xu.  (2019)  Lethal and sublethal effects of fluralaner on the two-spotted spider mites, Tetranychus urticae Koch (Acari: Tetranychidae).  PEST MANAGEMENT SCIENCE,  76  (3): (888-893).  [PMID:31429178] [10.1002/ps.5593]

7. 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]

8. Bing Peng, Xiaoling Yang, Jiaheng Zhang, Fengpei Du, Wenfeng Zhou, Haixiang Gao, Runhua Lu.  (2013)  Comparison of two ultrasound-enhanced microextractions combined with HPLC for determining acaricides in water.  JOURNAL OF SEPARATION SCIENCE,  36  (13): (2196-2202).  [PMID:23596154] [10.1002/jssc.201300283]

9. 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]