1-N-Boc-3-cyanopiperidine

Basic Information

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CAS Number

91419-53-3

Molecular Formula

C11H18N2O2

Molecular Weight

199.29 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

White to Yellow Solid

Melting Point

65.0 to 69.0 deg-C

Boiling Point

40°C/30mmHg

Flash Point

150.5℃

SMILES

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CC(C)(C)OC(=O)N1CCCC(C1)C#N

InChI

InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h9H,4-6,8H2,1-3H3

InChIKey

UEFZTXGFHKPSFS-UHFFFAOYSA-N

LogP

2.6534000000000013

Topological Polar Surface Area

29.54 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

285

Safety Information

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GHS Hazard Pictograms

H302

H315

H319

H335

H400

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

H400 Very toxic to aquatic life
Hazardous to the aquatic environment, acute hazard

Hazard Class

Class 6.1 Class 6.1

Sensitiveness

Moisture Sensitive

Synonyms & References

English

1-N-Boc-3-Cyanopiperidine
1-tert-Butoxycarbonyl-3-cyanopiperidine
1-Boc-piperidine-3-carbonitrile
(+/-)-1-N-Boc-3-Cyano-Piperidine
1-Boc-3-cyanopiperidine
1-Boc-3-cyapiperidine
1-N-BOC-3-CYANO-PIPERIDINE
N-Boc-3-Cyanopiperidine
N-Boc-3-cyano-piperidine
tert-Butyl 3-cyanopiperidine-1-carboxylate
1-Boc-3-piperidinecarbonitrile
1-tert-Butoxycarbonyl-3-piperidinecarbonitrile
tert-Butyl 3-Cyano-1-piperidinecarboxylate
3-Cyano-1-piperidinecarboxylic Acid tert-Butyl Ester
1,1-Dimethylethyl 3-cyano-1-piperidinecarboxylate (ACI)
(±)-1-N-Boc-3-Cyano-Piperidine
tert-butyl 3-cyanopiperidine-1-carboxylate
1-n-boc-3-cyano-piperidine
DTXSID10373535
AC-2374
1-Boc-piperidine-3-carbonitrile, 95%
1-BOC-PIPERIDINE-3-CARBONITRILE
AS-16165
(s)-1-boc-3-cyanopiperidine
3-cyano-1-piperidinecarboxylic acid tert-butyl ester
EN300-56899
(R)-Tert-butyl 3-cyanopiperidine-1-carboxylate;(R)-N-Boc-3-cyanopiperidine
A843862
SDCCGSBI-0663076.P001
MFCD05864632
UEFZTXGFHKPSFS-UHFFFAOYSA-N

MDL Number

MFCD01861222

Customs Code

2933399090

FAQ

What are the physical and chemical properties of 1-N-Boc-3-cyanopiperidine (CAS: 91419-53-3)?

1-N-Boc-3-cyanopiperidine is a colorless to white crystalline solid. Its molecular weight is approximately 249.3 g/mol. It is slightly soluble in water but soluble in organic solvents like methanol, ethanol, and acetonitrile. The compound is known to be moderately reactive, particularly toward nucleophiles. It can undergo deprotection reactions to form 3-cyanopiperidine under basic conditions.

How is 1-N-Boc-3-cyanopiperidine (CAS: 91419-53-3) typically synthesized?

1-N-Boc-3-cyanopiperidine is typically synthesized from 3-cyanopiperidine and Boc2O ( tert-Butyloxycarbonyl chloride) in the presence of a base such as diisopropylethylamine (DIPEA). The reaction involves the formation of a tert-butyl ester derivative, which is then purified by recrystallization or column chromatography. The yield is usually high, around 85-90%.

What industries use 1-N-Boc-3-cyanopiperidine (CAS: 91419-53-3)?

1-N-Boc-3-cyanopiperidine is primarily used in the pharmaceutical industry for the synthesis of various drug candidates. It is also utilized in the chemical industry for the development of polymer monomers and in the sensor industry for the production of gas sensors. Additionally, it has applications in the semiconductor industry for the manufacturing of organic semiconductors.

What precautions should be taken when handling 1-N-Boc-3-cyanopiperidine (CAS: 91419-53-3)?

When handling 1-N-Boc-3-cyanopiperidine, it is important to use appropriate personal protective equipment (PPE) such as gloves, protective goggles, and a lab coat. The substance should be handled in a well-ventilated area or a fume hood to minimize inhalation risk. Spills should be cleaned up using an appropriate solvent, and the area should be well-ventilated. Refer to the Safety Data Sheet (SDS) for detailed information on handling and storage.