Bitertanol - analytical standard , CAS No.55179-31-2

CAS: 55179-31-2 Cat. No.: B114452 分子式: C₂₀H₂₃N₃O₂ 分子量: 337.42 EC番号: 259-513-5

GRADE & PURITY Analytical standard

Synonyms

Bitertanol|55179-31-2|Biloxazol|Baycor|Sibutol|Baymat-spray|Baycor 25 WP|Bay KWG 0599|KWG 0599|3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol|DTXSID2037502|CHEBI:83851|MMV688942|Biloxazol; Baycor; Sibutol;KWG0599|Bitertanol 10 microg/mL

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Bitertanol | 55179-31-2 | Biloxazol | Baycor | Sibutol | Baymat-spray | Baycor 25 WP | Bay KWG 0599 | KWG 0599 | 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol | DTXSID2037502 | CHEBI:83851 | MMV688942 | Biloxazol; Baycor; Sibutol;KWG0599 | Bitertanol 10 microg/mL

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• パブケム・シド: 508816002
• カノニカル・スマイル: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
• IUPAC Name: 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
• InChIKey: VGPIBGGRCVEHQZ-UHFFFAOYSA-N
• INCHI: 1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3
• 異性体SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
• UN番号: 2811
• 分子量: 337.42
• Reaxy-Rn: 620948
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=620948&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Triazoles Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Phenoxy compound - Phenol ether - Azole - Heteroaromatic compound - 1,2,4-triazole - Secondary alcohol - Azacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

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

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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MRC5 (9203 Activities)

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HEK293 (82097 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

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FECH Tchem Ferrochelatase, mitochondrial (678 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Candida albicans (78123 Activities)

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Trypanosoma cruzi (99888 Activities)

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

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

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Colletotrichum truncatum (198 Activities)

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作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 118°C
• 分子量: 337.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 337.179 Da
• Monoisotopic Mass: 337.179 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 398.000
• 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

参考文献

1. Yanhui Zhang, Tingze Ren, Ruiyu Fu, Qingxin Lu, Xiaoli Guo, Xin Di.  (2023)  An effervescence-assisted switchable deep eutectic solvent based liquid-phase microextraction of triazole fungicides in drinking water and beverage.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:37343404] [10.1016/j.chroma.2023.464149]

2. Ruiyu Fu, Tingze Ren, Yanhui Zhang, Qingxin Lu, Xiaoli Guo, Xin Di.  (2023)  Hexafluoroisopropanol-based supramolecular solvent for liquid phase microextraction of triazole fungicides in drinking water and beverages.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.108842]

3. Yuxin Wang, Jin Liu, Suzhen Li, Jizhen Fu, Xiaowen Wang, Li Li, Xu Jing.  (2025)  Automated high-throughput dispersive liquid-liquid microextraction coupled with UHPLC-MS/MS for detecting triazole fungicides in water, juices, wine, and tea.  Food Chemistry-X,      [PMID:40686910] [10.1016/j.fochx.2025.102712]