6'-(Dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Name: 6'-(Dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one
Brand: ChemScene
Availability: InStock
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CAS No. 89331-94-2
Cat. No. CS-0152115
Purity≥98%
MDL No.MFCD00307579

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6'-(Dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one|CS-0152115

Structure of 89331-94-2

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General Information

CAS No. 89331-94-2
Cat. No. CS-0152115
Purity ≥98%
MDL No. MFCD00307579
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₃₅H₃₆N₂O₃
Molecular Weight 532.67
Synonym(s) Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,6'-(dibutylamino)-3'-methyl-2'-phenylamino-
SMILES CCCCN(CCCC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=CC(=C(C)C=C5O2)NC6=CC=CC=C6

Description

This spirocyclic xanthone integrates a dibutylamino group at the 6' position and a phenylamino substituent at the 2' position, enhancing electron donation and enabling tailored photophysical behavior. The methyl group at the 3' position introduces steric control, while the isobenzofuran-xanthone scaffold provides rigidity and extended conjugation. This structure supports applications in fluorescent probe development and organic optoelectronics.

Application

6'-(Dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one serves as a versatile spirocyclic scaffold for the synthesis of functionalized xanthene-based dyes and bioactive molecules. Its dibutylamino and phenylamino substituents enable strong electron-donating character, facilitating charge-transfer interactions in photophysical applications. The molecule exhibits bench stability and tolerates standard coupling conditions, enabling efficient derivatization for materials science and medicinal chemistry workflows.

Synthesis

Route1
- In-stock
  
  41317-15-1
- In-stock
  
  54574-82-2
- ~95%
- In-stock
  
  89331-94-2
References
- Yanagita, Mitsuhiro; Aoki, Izuo; Tokita, Sumio Bulletin of the Chemical Society of Japan, 1997 , vol. 70, # 11 p. 2757 - 2763

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 50.8
LogP 8.71322
H_Acceptors 5
H_Donors 1
Rotatable_Bonds 9

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Other aromatic heterocycles compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Building Blocks Skeleton Spirol Rings compounds

Material Science Photonics/Optical Materials Xanthene Dye

Chemical Biology Stains and Dyes Stains and Dyes (Other)

Material Science Photonic Materials, Optical Materials Heat Sensitive Dyes, Pressure Sensitive Dyes

Material Science Photonic Materials, Optical Materials Xanthene Dyes

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6'-(Dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

CAS No. 89331-94-2

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