DiOC₂(3) - ≥98% , CAS No.905-96-4

CAS: 905-96-4 Cat. No.: D131350 Summenformel: C₂₁H₂₁IN₂O₂ Molekulargewicht: 460.308 EG-Nummer: 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

Übersicht

DOCI may act as a microviscosity probe for micelles and microemulsions

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Protected from light,Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504764147
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764147
• Kanonisches Lächeln: 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
• Isomere SMILES: CCN\1C2=CC=CC=C2O/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC.[I-]
• WGK Deutschland: 3
• Alternative CAS-Nummer: 37069-75-3(Free Base)
• PubChem CID: 6432767
• Molekulargewicht: 460.308
• Reaxy-Rn: 3898542

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzoxazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light sensitive
• Schmelzpunkt (°C): 276°C
• Molekulargewicht: 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

Referenzen

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]

Häufig gestellte Fragen

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.