2-Benzothiazolol - CAS 934-34-9
Catalog: |
BB040924 |
Product Name: |
2-Benzothiazolol |
CAS: |
934-34-9 |
Synonyms: |
3H-1,3-benzothiazol-2-one |
IUPAC Name: | 3H-1,3-benzothiazol-2-one |
Description: | 2-Hydroxybenzothiazole (CAS# 934-34-9) is used as a reagent in organic synthesis, in particular, that of bivalent benzoxazolone and benzothiazolone ligands which act as anti-inflammatory agents. It is also used in synthesis of phenothiazine derivatives which are anti-tuberculosis agents. 2(3H)-Benzothiazolone also displays a fungicidal effect against walnut plaster disease and therefore can be used in prevention of its occurrence. |
Molecular Weight: | 151.19 |
Molecular Formula: | C7H5NOS |
Canonical SMILES: | C1=CC=C2C(=C1)NC(=O)S2 |
InChI: | InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) |
InChI Key: | YEDUAINPPJYDJZ-UHFFFAOYSA-N |
Boiling Point: | 360 °C at 760 mmHg |
Purity: | 98.0% |
Density: | 1.367 g/cm3 |
Appearance: | Off-white to light brown crystalline powder |
Storage: | Keep in dark place, Sealed in dry, Room Temperature |
MDL: | MFCD00022868 |
LogP: | 2.00190 |
GHS Hazard Statement: | H302 (91.3%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2021188800-A1 | Lanthionine c-like protein 2 ligands, cells prepared therewith, and therapies using same | 20191220 |
WO-2021127472-A1 | Lanthionine c-like protein 2 ligands, cells prepared therewith, and therapies using same | 20191220 |
WO-2021119419-A1 | Compositions containing thermally conductive fillers | 20191211 |
WO-2021059266-A1 | Anti-aging compositions and methods of use thereof | 20190926 |
WO-2021059267-A1 | Compositions and methods for treating degenerative, age-related and trauma-induced disorders | 20190926 |
PMID | Publication Date | Title | Journal |
25953703 | 20150801 | In Vitro, Ex Vivo, and In Vivo Determination of Thyroid Hormone Modulating Activity of Benzothiazoles | Toxicological sciences : an official journal of the Society of Toxicology |
22910107 | 20121201 | A 96-well filtration method for radioligand binding analysis of σ receptor ligands | Journal of pharmaceutical and biomedical analysis |
22359321 | 20120501 | Probing intermolecular hydrogen bonding in sibenadet hydrochloride polymorphs by high-resolution (1) H double-quantum solid-state NMR spectroscopy | Journal of pharmaceutical sciences |
22286078 | 20120301 | Simultaneous determination of benzotriazole and benzothiazole derivatives in aqueous matrices by mixed-mode solid-phase extraction followed by liquid chromatography-tandem mass spectrometry | Analytical and bioanalytical chemistry |
22242164 | 20120101 | Hydroxybenzothiazoles as new nonsteroidal inhibitors of 17β-hydroxysteroid dehydrogenase type 1 (17β-HSD1) | PloS one |
Complexity: | 160 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 151.00918496 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 151.00918496 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 54.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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Related Functional Groups
Benzoxazole/Benzothiazole
Oxazole/Thiazole
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