DiOC₂(3) - ≥98% , CAS No.905-96-4

CAS: 905-96-4 Cat. No.: D131350 Fórmula: C₂₁H₂₁IN₂O₂ Peso molecular: 460.308 Número CE: 212-996-6 PubChem CID: 6432767

GRADE & PURITY ≥98%

Synonyms

DOCI dye | 3,3'-Diethyloxacarbocyanine (iodide) | PD165419 | 3,3'-DiethyloxacarbocyanineIodide | Q27104798 | CYA1 [3,3-diethyloxacarbo] | LS-14864 | 3-Ethyl-2-(3-(3-ethylbenzo[d]oxazol-2(3H)-ylidene)prop-1-en-1-yl)benzo[d]oxazol-3-ium iodide | 3,3'-Diethy

Storage

Protected from light,Room temperature

Shipped In

Normal

Visão geral

DOCI may act as a microviscosity probe for micelles and microemulsions

Specifications

Sinónimos

DOCI dye | 3,3'-Diethyloxacarbocyanine (iodide) | PD165419 | 3,3'-DiethyloxacarbocyanineIodide | Q27104798 | CYA1 [3,3-diethyloxacarbo] | LS-14864 | 3-Ethyl-2-(3-(3-ethylbenzo[d]oxazol-2(3H)-ylidene)prop-1-en-1-yl)benzo[d]oxazol-3-ium iodide | 3,3'-Diethy

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Protected from light,Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 504764147
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764147
• Sorrisos canónicos: CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CC.[I-]
• IUPAC Name: (2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;iodide
• InChIKey: FIZZUEJIOKEFFZ-UHFFFAOYSA-M
• INCHI: 1S/C21H21N2O2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
• SMILES isoméricas: CCN\1C2=CC=CC=C2O/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC.[I-]
• WGK Alemanha: 3
• CAS alternativo: 37069-75-3(Free Base)
• PubChem CID: 6432767
• Peso molecular: 460.308
• Reaxy-Rn: 3898542

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzoxazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzoxazolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolines
• Alternative Parents: Benzoxazoles Benzenoids Oxazoles Heteroaromatic compounds Ketene acetals Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic iodide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Benzoxazoline - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Ketene acetal or derivatives - Oxacycle - Azacycle - Organic iodide salt - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzoxazolines. These are organic compounds containing a benzene ring fused to an oxazoline ring. Oxazoline is five-membered unsaturated ring with a nitrogen atom and an oxygen atom at the 1- and 3-position, respectively. Additionally, it contains two double bonds.
• External Descriptors: cyanine dye - organic iodide salt - 1,3-benzoxazoles

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

Propriedades químicas e físicas

• Sensibilidade: light sensitive
• Ponto de fusão (°C): 276°C
• Peso molecular: 460.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 460.065 Da
• Monoisotopic Mass: 460.065 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 474.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 2

XLogP3

Referências

1. Jiadai Zhai, Shucheng Li, Lin Fu, Chuang Li, Bingxia Sun, Feng Sang, Hongliang Liu.  (2022)  Structural modification and antibacterial property studies of natural chalcone sanjuanolide..  Frontiers in Chemistry,      [PMID:35991609] [10.3389/fchem.2022.959250]

Perguntas frequentes

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, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

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 905-96-4, the molecular formula is C21H21IN2O2, and the molecular weight is 460.308 g/mol. InChIKey FIZZUEJIOKEFFZ-UHFFFAOYSA-M.

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.