Benzisothiazolinone-13C5 (1,2-Benzothiazol-3-one-13C5) is a 13C (carbon 13)-labeled benzisothiazolinone. Benzisothiazolinone is extensively used as an antiseptic and anti-bacterial agent.

Physicochemical Properties

Molecular Formula	C7H5NOS
Molecular Weight	156.148974180222
Exact Mass	151.009
CAS #	1329616-16-1
Related CAS #	Benzisothiazolone;2634-33-5
PubChem CID	17520
Appearance	Off-white to yellowish solid White to off-white fine, crystalline powder Technical product (commercial) can be in the form of a solid paste that is off-white to brown in color
Melting Point	156.6 °C 157 - 158 °C
LogP	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	10
Complexity	160
Defined Atom Stereocenter Count	0
InChi Key	DMSMPAJRVJJAGA-UHFFFAOYSA-N
InChi Code	InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
Chemical Name	1,2-benzothiazol-3-one
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ADME/Pharmacokinetics	Absorption, Distribution and Excretion A dermal penetration study was conducted in rats in which a 10mg/kg dermal dose of 1,2-benzisothiazolin-3-one was applied to the skin for durations of 4, 8, 24, 48 or 72 hours. At 72 hours a maximum dermal penetration of 40.6% was achieved.
Toxicity/Toxicokinetics	Toxicity Summary IDENTIFICATION AND USE: 1,2-Benzisothiazoline-3-one (BIT) is an off-white to yellowish solid. It is registered for pesticide use in the USA but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses. BIT is used as an antimicrobial agent in cosmetics; used as a slimicide in the manufacture of disposable powder-free polyvinyl chloride gloves; widely used in industry as a preservative in water-based solutions such as pastes, paints and cutting oils. It is also used in private area and public health area disinfectants and other biocidal products, in-can preservatives, film preservatives fibre, leather, rubber and polymerized materials preservatives, masonry preservatives, preservatives for liquid-cooling and processing systems, metalworking-fluid preservatives, embalming and taxidermist fluids. HUMAN EXPOSURE AND TOXICITY: Dermal exposure to BIT at sufficient dose and duration can produce skin sensitization and allergic contact dermatitis in susceptible humans. Occupational asthma and rhinitis caused by inhalation of BIT was reported in a 26-year-old man employed in a chemical factory producing detergents. ANIMAL STUDIES: Severe eye irritant. Subchronic oral toxicity studies showed systemic effects after repeated oral administration including decreased body weight, increased incidence of forestomach hyperplasia, and non-glandular stomach lesions in rats. In dogs, the effects occurred at lower doses than in rats, and included alterations in blood chemistry (decreased plasma albumin, total protein, and alanine aminotransferase) and increased absolute liver weight. Developmental toxicity studies were conducted in rats with maternal effects including decreased body weight gain, decreased food consumption, and clinical toxicity signs (audible breathing, haircoat staining of the anogenital region, dry brown material around the nasal area) as well as increased mortality. Developmental effects consisted of increases in skeletal abnormalities (extra sites of ossification of skull bones, unossified sternebra) but not external or visceral abnormalities. Non-Human Toxicity Values LD50 Rat oral 1020 mg/kg LD50 Mouse oral 1150 mg/kg
References	[1]. Ang Li, et al. Study on the removal of benzisothiazolinone biocide and its toxicity: The effectiveness of ozonation.
Additional Infomation	Benzo[d]isothiazol-3-one is an organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. It has a role as a disinfectant, a platelet aggregation inhibitor, an environmental contaminant, a xenobiotic, a drug allergen and a sensitiser. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound. Industrial biocide. 1,2-Benzisothiazol-3(2H)-one is present in can-end cements 1,2-Benzisothiazol-3(2H)-one belongs to the family of Benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-member ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Solubility Data

Solubility (In Vitro)

May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples

Solubility (In Vivo)

Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	6.4041 mL	32.0205 mL	64.0410 mL
	5 mM	1.2808 mL	6.4041 mL	12.8082 mL
	10 mM	0.6404 mL	3.2020 mL	6.4041 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.