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2-(tert-Butyl)-5-chloroisothiazol-3(2H)-one , CAS No.850314-12-4

COA

Cas Number: 850314-12-4
Molecular Weight: 191.68
PubChem CID: 21879009

In stock

Item Number

T669219

Grouped product items
SKU	Size	Availability	Price	Qty
T669219-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
T669219-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	2-(tert-Butyl)-5-chloroisothiazol-3(2H)-one \| 2-tert-Butyl-5-chloroisothiazol-3(2H)-one \| 2-tert-Butyl-5-chloro-isothiazol-3-one \| 2-TERT-BUTYL-5-CHLORO-1,2-THIAZOL-3-ONE \| RESORCINOLSULFOXIDE \| DTXSID50619287 \| AMY21453 \| BDBM50524471 \| MFCD07779520 \| AK

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organohalogen compounds
  - Class Aryl halides
    - Subclass Aryl chlorides

Kingdom	Organic compounds
Superclass	Organohalogen compounds
Class	Aryl halides
Subclass	Aryl chlorides
Intermediate Tree Nodes	Not available
Direct Parent	Aryl chlorides
Alternative Parents	Vinylogous halides Thiazoles Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl chloride - Azole - Thiazole - Heteroaromatic compound - Vinylogous halide - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.
External Descriptors	Not available
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)

CA12 Tclin Carbonic anhydrase 12 (1 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase 9 (1 Activities)

Discover Target: CA9

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

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	2-tert-butyl-5-chloro-1,2-thiazol-3-one
INCHI	InChI=1S/C7H10ClNOS/c1-7(2,3)9-6(10)4-5(8)11-9/h4H,1-3H3
InChIKey	XVHZFBOFVTZDHG-UHFFFAOYSA-N
Smiles	CC(C)(C)N1C(=O)C=C(S1)Cl
Isomeric SMILES	CC(C)(C)N1C(=O)C=C(S1)Cl
PubChem CID	21879009
Molecular Weight	191.68

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	191.680 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	191.017 Da
Monoisotopic Mass	191.017 Da
Topological Polar Surface Area	45.600 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	219.000
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

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