Alogliptin Related Compound 27

Basic Information

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CAS Number

865758-95-8

Molecular Formula

C12H8ClN3O2

Molecular Weight

250.69 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Nitriles

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

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Density

1.48

SMILES

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C1=CC=C(C(=C1)CN2C(=CC(=O)NC2=O)Cl)C#N

InChI

InChI=1S/C12H8ClN3O2/c13-10-5-11(17)15-12(18)16(10)7-9-4-2-1-3-8(9)6-14/h1-5H,7H2,(H,15,17,18)

InChIKey

JASGBRKRMPRRTD-UHFFFAOYSA-N

LogP

1.5467199999999999

Topological Polar Surface Area

54.86 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

452

Synonyms & References

English

2-((6-Chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile
2-((6-Chloro-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)methyl)benzonitrile
2-[(6-chloro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methyl]Benzonitrile
Benzonitrile, 2-[(6-chloro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methyl]-
2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
2-[(6-CHLORO-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)METHYL]BENZONITRILE
2-((6-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl) benzonitrile
JASGBRKRMPRRTD-UHFFFAOYSA-N
Alogliptin Related C
2-((6-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile

MDL Number

MFCD09907853

Customs Code

2933599090

FAQ

What are the physical and chemical properties of Alogliptin Related Compound 27 (CAS: 865758-95-8)?

Alogliptin Related Compound 27 (CAS: 865758-95-8) is a crystalline solid with a molecular weight of approximately 463.5 g/mol. It has a low solubility in water but is more soluble in organic solvents like methanol and ethanol. The compound is relatively stable under normal conditions but may react with strong acids or bases. It does not exhibit significant reactivity under standard laboratory conditions but should be stored below 25°C to maintain its stability.

How is Alogliptin Related Compound 27 (CAS: 865758-95-8) typically synthesized?

Alogliptin Related Compound 27 (CAS: 865758-95-8) is synthesized through a multi-step process involving the modification of the alogliptin structure. Common synthetic methods include the use of protecting groups and selective functional group transformations. The synthesis typically yields a purity of over 95%, with high selectivity towards the desired product. Common reagents include acetic anhydride and alkyl halides, and the overall yield is around 70-80%.

What industries use Alogliptin Related Compound 27 (CAS: 865758-95-8)?

Alogliptin Related Compound 27 (CAS: 865758-95-8) is primarily used in the pharmaceutical industry for the development of new drugs. It may also have applications in research and development for the screening of potential drug candidates. Additionally, it could be of interest in chemical synthesis as a precursor in the production of related compounds or for the development of new materials.

What precautions should be taken when handling Alogliptin Related Compound 27 (CAS: 865758-95-8)?

When handling Alogliptin Related Compound 27 (CAS: 865758-95-8), it is essential to use appropriate personal protective equipment (PPE) such as gloves, safety glasses, and lab coats. Work should be conducted in a well-ventilated area or a fume hood. Spills should be immediately cleaned up using absorbent materials, and the area should be flushed with water. Refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures. It is also recommended to store the compound in a cool, dry place away from direct sunlight and sources of heat or strong light.