2-Octyl-4-isothiazolin-3-one - analytical standard , CAS No.26530-20-1

CAS: 26530-20-1 Cat. No.: O107424 Molecular Weight: 213.34 Beilstein Registry Number: 1211137 EC Number: 247-761-7

GRADE & PURITY Analytical standard

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

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

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCCCCCCCN1C(=O)C=CS1
• WGK Germany: 3
• RTECS: NX8156900
• UN Number: 2922
• Packing Group: I
• Molecular Weight: 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
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Discover Target: HSP90AA1

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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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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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

VDR Tclin Vitamin D receptor (26531 Activities)

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

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

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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

KCNH2 Tclin HERG (29587 Activities)

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

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

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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

CXCL8 Tchem Interleukin-8 (642 Activities)

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

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

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

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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

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

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

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

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

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

SNCA Tchem Alpha-synuclein (10960 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

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

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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

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

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

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

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

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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Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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

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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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)

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HSP90 (947 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.52
• Flash Point(°C): 138 °C
• Boil Point(°C): 120°C
• Melt Point(°C): 23 °C
• Molecular Weight: 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

References

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]