tert-Butyl 4-(mercaptomethyl)piperidine-1-carboxylate

Name: tert-Butyl 4-(mercaptomethyl)piperidine-1-carboxylate
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CAS No. 581060-27-7
Cat. No. CS-0079696
Molecule weight231.35
Purity≥95%
MDL No.MFCD19689418

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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tert-Butyl 4-(mercaptomethyl)piperidine-1-carboxylate|CS-0079696

Structure of 581060-27-7

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General Information

CAS No. 581060-27-7
Cat. No. CS-0079696
Purity ≥95%
MDL No. MFCD19689418
Storage -20°C, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₂₁NO₂S
Molecular Weight 231.35
Synonym(s) 1-Boc-4-(Mercaptomethyl)piperidine
SMILES O=C(OC(C)(C)C)N1CCC(CS)CC1

Description

tert-Butyl 4-(mercaptomethyl)piperidine-1-carboxylate features a piperidine core bearing a thiol-functionalized alkyl side chain, enabling direct conjugation via gold or copper-mediated coupling. The tert-butyl ester group provides stability and convenient deprotection under mild acidic conditions. This compound serves as a key building block for cysteine-targeted bioconjugations and peptide modifications in chemical biology workflows.

Application

tert-Butyl 4-(mercaptomethyl)piperidine-1-carboxylate serves as a versatile building block in medicinal chemistry, enabling the installation of a piperidine-linked thioether motif. The protected thiol functionality exhibits good bench stability and undergoes selective oxidation or cross-coupling reactions, facilitating access to sulfide-containing heterocycles and bioactive scaffolds. Its compatibility with standard synthetic protocols makes it ideal for modular library synthesis.

Synthesis

Route1
- 718610-84-5
- ~%
- In-stock
  
  581060-27-7
References
- Hirokawa, Yoshimi; Kinoshita, Hironori; Tanaka, Tomoyuki; Nakamura, Takanori; Fujimoto, Koichi; Kashimoto, Shigeki; Kojima, Tsuyoshi; Kato, Shiro Bioorganic and Medicinal Chemistry Letters, 2009 , vol. 19, # 1 p. 170 - 174

Safety Information

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GHS Pictogram :	GHS No : GHS08,GHS09
Signal Word : Danger	UN#: 3077
Class : 9	Packing Group : Ⅲ
Hazard Statements : H315-H319-H372-H413
Precautionary Statements : P264-P273-P280-P302+P352-P362-P501

Quality Control

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Computational Chemistry Data

TPSA 29.54
LogP 2.5633
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Mercaptan

Building Blocks Skeleton Aliphatic heterocycle compounds Piperidine compounds

Key Words

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tert-Butyl 4-(mercaptomethyl)piperidine-1-carboxylate

CAS No. 581060-27-7

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