2-Methyl-3-propylbenzothiazolium iodide - ≥98% , CAS No.60126-29-6

CAS: 60126-29-6 Cat. No.: M357956 Molecular Weight: 319.2 EC Number: 620-907-0 PubChem CID: 13266788

GRADE & PURITY ≥98%

Synonyms

FT-0640660 | 2-Methyl-3-propylbenzothiazolium iodide | 2-methyl-3-propyl-1,3-benzothiazol-3-ium;iodide | E79427 | 2-Methyl-3-propylbenzothiazoliumiodide | SCHEMBL5131519 | 2-methyl-3-propylbenzo[d]thiazol-3-ium iodide | LCZC1503 | AKOS024319324 | MFCD0003

Storage

Room temperature

Shipped In

Normal

Overview

Precursor in synthesis of carbocyanine. dyes.

Specifications

Synonyms

FT-0640660 | 2-Methyl-3-propylbenzothiazolium iodide | 2-methyl-3-propyl-1, 3-benzothiazol-3-ium;iodide | E79427 | 2-Methyl-3-propylbenzothiazoliumiodide | SCHEMBL5131519 | 2-methyl-3-propylbenzo[d]thiazol-3-ium iodide | LCZC1503 | AKOS024319324 | MFCD0003

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198391
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198391
• Canonical Smiles: CCC[N+]1=C(SC2=CC=CC=C21)C.[I-]
• IUPAC Name: 2-methyl-3-propyl-1,3-benzothiazol-3-ium;iodide
• InChIKey: UGRAXKCTCJHEGH-UHFFFAOYSA-M
• INCHI: 1S/C11H14NS.HI/c1-3-8-12-9(2)13-11-7-5-4-6-10(11)12;/h4-7H,3,8H2,1-2H3;1H/q+1;/p-1
• Isomeric SMILES: CCC[N+]1=C(SC2=CC=CC=C21)C.[I-]
• PubChem CID: 13266788
• Molecular Weight: 319.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic iodide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic iodide salt - Organic salt - Organonitrogen compound - Organic cation - 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

Associated Targets(non-human)

Schizosaccharomyces pombe (495 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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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (partly).
• Sensitivity: Moisture sensitive
• Melt Point(°C): 173-176° C (lit.)
• Molecular Weight: 319.210 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 318.989 Da
• Monoisotopic Mass: 318.989 Da
• Topological Polar Surface Area: 32.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 171.000
• 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: 2

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