Lot numbers can be found on the outside label of a product:
tert-Butyl 5-hydroxyisoindoline-2-carboxylate
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CAS No. 226070-47-9
- Cat. No. CS-W005127
- Purity≥95%
- MDL No.MFCD10700132
*For research and further manufacturing use only, not for direct human use.
Structure of 226070-47-9
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General Information
- CAS No. 226070-47-9
- Cat. No. CS-W005127
- Purity ≥95%
- MDL No. MFCD10700132
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₃H₁₇NO₃
- Molecular Weight 235.28
- Synonym(s) 2H-Isoindole-2-carboxylic acid, 1,3-dihydro-5-hydroxy-, 1,1-dimethylethyl ester
- SMILES O=C(N1CC2=C(C=C(O)C=C2)C1)OC(C)(C)C
Description
tert-Butyl 5-hydroxyisoindoline-2-carboxylate features a hydroxylated isoindoline core with a bench-stable tert-butyl ester, enabling direct functionalization at the 5-position. The electron-rich aromatic system facilitates transition-metal-catalyzed coupling reactions, while the hydroxyl group offers a handle for selective derivatization. This scaffold serves as a key intermediate in bioactive molecule synthesis.
Application
tert-Butyl 5-hydroxyisoindoline-2-carboxylate serves as a versatile building block for isoindoline-based scaffolds in medicinal chemistry. The hydroxyl group enables direct functionalization via esterification, ether formation, or oxidation to ketone intermediates. Its tert-butyl carbamate protection offers stability under basic conditions and facile removal during late-stage deprotection. This compound functions reliably in Pd-catalyzed cross-coupling and reductive amination workflows, providing access to diverse heterocyclic architectures with predictable reactivity.
Synthesis
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References
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Merck Patent Gesellschaft Mit Beschrankter Haftung Patent: US2010/311745 A1, 2010 ; Location in patent: Page/Page column 18 ;
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Route2
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In-stock
24424-99-5 -
54544-67-1 - ~40%
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In-stock
226070-47-9
References
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Austin, Nigel E; Avenell, Kim Y; Boyfield, Izzy; Branch, Clive L; Hadley, Michael S; Jeffrey, Phillip; Johnson, Christopher N; Macdonald, Gregor J; Nash, David J; Riley, Graham J; Smith, Alexander B; Stemp, Geoffrey; Thewlis, Kevin M; Vong, Antonio K.K; Wood, Martyn D Bioorganic and Medicinal Chemistry Letters, 2001 , vol. 11, # 5 p. 685 - 688
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Route3
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127168-88-1 - ~%
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In-stock
226070-47-9
References
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Austin, Nigel E; Avenell, Kim Y; Boyfield, Izzy; Branch, Clive L; Hadley, Michael S; Jeffrey, Phillip; Johnson, Christopher N; Macdonald, Gregor J; Nash, David J; Riley, Graham J; Smith, Alexander B; Stemp, Geoffrey; Thewlis, Kevin M; Vong, Antonio K.K; Wood, Martyn D Bioorganic and Medicinal Chemistry Letters, 2001 , vol. 11, # 5 p. 685 - 688
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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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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Quality Control
Computational Chemistry Data
- TPSA 49.77
- LogP 2.6429
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 0
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Key Words
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