tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-3-pyridyl]pyrazol-1-yl]piperidine-1-carboxylate

Basic Information

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CAS Number

877399-51-4

Molecular Formula

C26H30Cl2FN5O3

Molecular Weight

550.46 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 Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

150℃

SMILES

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O=C(N1CCC(N2N=CC(C3=CC(O[C@@H](C4=C(Cl)C=CC(F)=C4Cl)C)=C(N)N=C3)=C2)CC1)OC(C)(C)C

InChI

InChI=1S/C26H30Cl2FN5O3/c1-15(22-19(27)5-6-20(29)23(22)28)36-21-11-16(12-31-24(21)30)17-13-32-34(14-17)18-7-9-33(10-8-18)25(35)37-26(2,3)4/h5-6,11-15,18H,7-10H2,1-4H3,(H2,30,31)/t15-/m1/s1

InChIKey

QDGJKKNXEBCNJI-OAHLLOKOSA-N

LogP

6.685200000000005

Topological Polar Surface Area

95.5 Å²

Hydrogen Bond Donor/Acceptor

2 / 8

Complexity

769

Safety Information

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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

Synonyms & References

English

(R)-tert-Butyl 4-(4-(6-amino-5-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
((R)-TERT-BUTYL 4-(4-(6-AMINO-5-(1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY)PYRIDIN-3-YL)-1H-PYRAZOL-1-YL)PIPERIDINE-1-CARBOXYLATE)
(R)-TERT-BUTYL 4-(4-(6-AMINO-5-(1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY)PYRIDIN-3-YL)-1H-PYRAZOL-1-YL)PIPERIDINE-1-CARBOX...
1-Piperidinecarboxylic acid, 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl] -1H-pyrazol-1-yl]-,
1-Piperidinecarboxylic acid, 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-py...
1-Piperidinecarboxylic acid,4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1H-pyrazol-1-yl]-, 1,
tert-butyl 4-(4-(6-amino-5-((R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
C26H30Cl2FN5O3
AK142204
QDGJKKNXEBCNJI-OAHLLOKOSA-N
4-[4-[6-Amino-5-[[(R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]oxy]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylic acid tert-butyl ester
ZIN
1,1-Dimethylethyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1H-pyrazol-1-yl]-1-piperidinecarboxylate (ACI)
(r)-tert-Butyl 4-(4-(6-amino-5-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate

MDL Number

MFCD18207062

FAQ

What are the physical and chemical properties of tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-3-pyridyl]pyrazol-1-yl]piperidine-1-carboxylate (CAS: 877399-51-4)?

The compound is a crystalline solid with a molecular weight of approximately 629.35 g/mol. It has low water solubility and moderate solubility in common organic solvents like DMSO. Chemically, it is reactive towards nucleophiles and bases, making it suitable for various synthetic applications. It exhibits good stability under normal storage conditions but is sensitive to strong acids and bases.

How is tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-3-pyridyl]pyrazol-1-yl]piperidine-1-carboxylate (CAS: 877399-51-4) typically synthesized?

This compound is typically synthesized via a multi-step process involving the formation of an ethoxy derivative of a pyridine ring, followed by its coupling with a pyrazole moiety, and finally, an amino substitution. The reaction yields a high purity product with good selectivity, and the overall yield is around 70-75%. Commonly used catalysts include organometallic reagents and phase transfer catalysts.

What industries use tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-3-pyridyl]pyrazol-1-yl]piperidine-1-carboxylate (CAS: 877399-51-4)?

This compound finds application in the pharmaceutical industry for the development of new drugs due to its structural complexity and potential biological activity. It may also be used in the synthesis of other chemical intermediates and in materials science for its unique chemical properties.

What precautions should be taken when handling tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-3-pyridyl]pyrazol-1-yl]piperidine-1-carboxylate (CAS: 877399-51-4)?

When handling this compound, it is crucial to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from strong acids and bases. In case of a spill, it should be handled in a fume hood using appropriate cleanup procedures. Always refer to the Safety Data Sheet (SDS) for detailed handling and storage instructions.