2-Octil-4-isotiazolin-3-ona - ≥98% , CAS No.26530-20-1

CAS: 26530-20-1 Cat. No.: O107425 Peso molecular: 213.34 Beilstein Registry Number: 1211137 Número EC: 247-761-7

GRADE & PURITY ≥98%

Synonyms

2-n-Octyl-3-isothiazolone | 2-Octyl-3-isothiazolone | Kathon 893 | AS-11894 | Tox21_201459 | 2-Octyl-3-isothioazolone | W-107168 | Skane M8 | Skane M-8 | cid_33528 | RH 893 | SMR001370885 | CHEBI:81936 | MLS002415697 | O0343 | Micro-chek 11D | 2-Octyl-3(2

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-n-Octyl-3-isothiazolone | 2-Octyl-3-isothiazolone | Kathon 893 | AS-11894 | Tox21_201459 | 2-Octyl-3-isothioazolone | W-107168 | Skane M8 | Skane M-8 | cid_33528 | RH 893 | SMR001370885 | CHEBI:81936 | MLS002415697 | O0343 | Micro-chek 11D | 2-Octyl-3(2

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCN1C(=O)C=CS1
• IUPAC Name: 2-octyl-1,2-thiazol-3-one
• InChIKey: JPMIIZHYYWMHDT-UHFFFAOYSA-N
• INCHI: 1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
• Isómeros SMILES: CCCCCCCCN1C(=O)C=CS1
• WGK Alemania: 3
• RTECS: NX8156900
• Número ONU: 2922
• Grupo de embalaje: I
• Peso molecular: 213.34
• Beilstein: 1211137
• Reaxy-Rn: 1211137
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1211137&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazoles
• Alternative Parents: Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Thiazole - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
• External Descriptors: Thiazole 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

Objetivos asociados (humanos)

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (1 Activities)

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

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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CXCL8 Tchem Interleukin-8 (642 Activities)

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HepG2 (196354 Activities)

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Lymphoblastoid cell (5959 Activities)

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MGLL Tchem Monoglyceride lipase (1909 Activities)

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)

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SNCA Tchem Alpha-synuclein (10960 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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Objetivos asociados (no humanos)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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lef Anthrax lethal factor (7585 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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ddn Putative uncharacterized protein (49 Activities)

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

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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RPL19A 60S ribosomal protein L19-A (106 Activities)

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MEP2 Ammonium transporter MEP2 (18 Activities)

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G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)

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

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HSP90 (947 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic
• Índice de refracción: 1.52
• Punto de inflamación (°C): 138 °C
• Punto de ebullición (°C): 120°C
• Punto de fusión (°C): 23 °C
• Peso molecular: 213.340 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 213.119 Da
• Monoisotopic Mass: 213.119 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 203.000
• 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. Pengfei Yu, Zhongyu Guo, Jieqiong Wang, Yuchen Guo, Tingting Wang, Lilan Zhang.  (2024)  Insight into the photodegradation of methylisothiazolinone and benzoisothiazolinone in aquatic environments.  WATER RESEARCH,      [PMID:39173356] [10.1016/j.watres.2024.122301]

2. Shengchao Xu, Wanting Ma, Junxiong Zhao, Jiaming Yu, Qifeng Wei, Xiulian Ren.  (2024)  In-situ formation of hydrophobic deep eutectic solvents to separate lactic acid: Lactam as hydrogen bond acceptor and lactic acid as hydrogen bond donor.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.128511]

3. Yan Yang, Junxiong Zhao, Ruzhen Zhao, Hao Lin, Shengchao Xu, Ying Zhou.  (2024)  Study of the intermolecular interaction in hydrophobic deep eutectic solvent of (2-n-octyl-4-isothiazolin-3-one + 1-decanol) from the density, viscosity, thermodynamic, spectroscopic and quantum chemical calculations.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2024.107302]