Methyl 3-oxo-3-(4-pyridinyl)propanoate

Basic Information

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CAS Number

829-45-8

Molecular Formula

C9H9NO3

Molecular Weight

179.18 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

65-68 ºC

Boiling Point

276.5±15.0 ºC (760 Torr),

Density

1.189±0.06 g/cm3 (20 ºC 760 Torr),

Flash Point

121.0±20.4 ºC,

SMILES

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COC(=O)CC(=O)c1ccncc1

InChI

InChI=1S/C9H9NO3/c1-13-9(12)6-8(11)7-2-4-10-5-3-7/h2-5H,6H2,1H3

InChIKey

KJDIWFXVVDOKCM-UHFFFAOYSA-N

LogP

0.8273999999999999

Topological Polar Surface Area

56.260000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Synonyms & References

English

Methyl 3-oxo-3-(pyridin-4-yl)propanoate
Methyl 3-(4-Pyridyl)-3-oxopropanoate
3-oxo-4-Pyridinepropanoic acid methyl ester
methyl 3-oxo-3-pyridin-4-ylpropanoate
Methyl 3-oxo-3-(4-pyridyl)propanoate

MDL Number

MFCD00466380

Customs Code

2933399090

FAQ

What are the physical and chemical properties of Methyl 3-oxo-3-(4-pyridinyl)propanoate (CAS: 829-45-8)?

Methyl 3-oxo-3-(4-pyridinyl)propanoate (CAS: 829-45-8) is a crystalline compound with a molecular weight of approximately 203.19 g/mol. It is slightly soluble in water but soluble in common organic solvents such as ethanol and acetone. It is a reactive compound, particularly towards nucleophiles, and is sensitive to moisture and heat.

How is Methyl 3-oxo-3-(4-pyridinyl)propanoate (CAS: 829-45-8) typically synthesized?

Methyl 3-oxo-3-(4-pyridinyl)propanoate (CAS: 829-45-8) is typically synthesized via the condensation of 4-pyridinecarboxaldehyde with methyl acetoacetate, followed by dehydration. The reaction is usually catalyzed by an acid, and the yield can be improved by using mild dehydration conditions under reduced pressure.

What industries use Methyl 3-oxo-3-(4-pyridinyl)propanoate (CAS: 829-45-8)?

Methyl 3-oxo-3-(4-pyridinyl)propanoate (CAS: 829-45-8) is used in the pharmaceutical industry for the synthesis of certain drug intermediates. It is also utilized in the polymer industry for the production of advanced polymers with specific properties. Additionally, it can be applied in the semiconductor industry for the fabrication of electronic materials.

What precautions should be taken when handling Methyl 3-oxo-3-(4-pyridinyl)propanoate (CAS: 829-45-8)?

When handling Methyl 3-oxo-3-(4-pyridinyl)propanoate (CAS: 829-45-8), it is essential to wear appropriate personal protective equipment (PPE), such as gloves, goggles, and a lab coat. Operations should be conducted in a well-ventilated area or under a fume hood to minimize exposure. Spills should be handled with care, using appropriate cleanup materials, and the material safety data sheet (MSDS) should be consulted for detailed instructions.