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

Name: 6'-(Ethyl(isopentyl)amino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one
Brand: ChemScene
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CAS No. 70516-41-5
Cat. No. CS-0152023
Molecule weight518.65
Purity≥97%
MDL No.MFCD11044531

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6'-(Ethyl(isopentyl)amino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one|CS-0152023

Structure of 70516-41-5

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General Information

CAS No. 70516-41-5
Cat. No. CS-0152023
Purity ≥97%
MDL No. MFCD11044531
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₃₄H₃₄N₂O₃
Molecular Weight 518.65
Synonym(s) 6'-[ethyl(3-methylbutyl)amino]-3'-methyl-2'-(phenylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
SMILES CCN(CCC(C)C)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 an ethyl(isopentyl)amino group and a phenylamino substituent at strategic positions, enhancing solubility and electronic modulation. The methylated isobenzofuran core provides rigidity and stability, while the para-phenylamino moiety facilitates π-conjugation. Bench-stable and moisture-tolerant, this compound serves as a high-performance scaffold for advanced materials and fluorescent probe development.

Application

6'-(Ethyl(isopentyl)amino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one serves as a complex spirocyclic scaffold with defined heteroatom positioning, enabling access to advanced polycyclic architectures. The ethyl(isopentyl)amino and phenylamino substituents provide tunable solubility and steric profile, while the xanthene core supports robust stability under standard synthetic conditions. This compound functions as a versatile building block in the synthesis of functionalized chromophores and bioactive molecular frameworks, particularly in medicinal chemistry lead optimization workflows requiring rigid, three-dimensional scaffolds.

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-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 50.8
LogP 8.17902
H_Acceptors 5
H_Donors 1
Rotatable_Bonds 7

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

Key Words

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

CAS No. 70516-41-5

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