2-Iodobenzothiazole - ≥98% , CAS No.1123-99-5

CAS: 1123-99-5 Cat. No.: I179460 Formule: C₇H₄INS Poids moléculaire: 261.1 Numéro CE: 875-903-3

GRADE & PURITY ≥98%

Synonyms

SY040107 | MFCD00971971 | SCHEMBL3908559 | FT-0645742 | GNF-Pf-449 | 2-iodo-1,3-benzothiazole | AC-27304 | EN300-3253296 | 2-IODOBENZO[D]THIAZOLE | AKOS015853595 | DTXSID20356652 | I0938 | AS-19497 | 2-iodobenzothiazole | 2-Iodo-Benzothiazole | A894593

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

SY040107 | MFCD00971971 | SCHEMBL3908559 | FT-0645742 | GNF-Pf-449 | 2-iodo-1,3-benzothiazole | AC-27304 | EN300-3253296 | 2-IODOBENZO[D]THIAZOLE | AKOS015853595 | DTXSID20356652 | I0938 | AS-19497 | 2-iodobenzothiazole | 2-Iodo-Benzothiazole | A894593

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488191589

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191589

Sourires canoniques

C1=CC=C2C(=C1)N=C(S2)I

IUPAC Name

2-iodo-1,3-benzothiazole

InChIKey

WTKCRPLRJZZCMJ-UHFFFAOYSA-N

INCHI

1S/C7H4INS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H

Isomères SMILES

C1=CC=C2C(=C1)N=C(S2)I

Poids moléculaire

261.1

Reaxy-Rn

1072408

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1072408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Aryl iodides Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Aryl iodide - Aryl halide - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• External Descriptors: Not available

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

Cibles associées (humaines)

Huh-7 (12904 Activities)

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

HCT-116 (91556 Activities)

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Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

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

Plasmodium yoelii (6656 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Point de fusion (°C): 79 °C
• Poids moléculaire: 261.079 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 260.911 Da
• Monoisotopic Mass: 260.911 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1123-99-5, the molecular formula is C7H4INS, and the molecular weight is 261.1 g/mol. InChIKey WTKCRPLRJZZCMJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.