Avanafil Impurity 32

Basic Information

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CAS Number

53554-29-3

Molecular Formula

C8H10N2O3S

Molecular Weight

214.25 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

132-137°C

Boiling Point

340.4°C at 760 mmHg

Density

1.37

Flash Point

159.7℃

Refractive Index

1.601

SMILES

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CCOC(=O)C1=CN=C(NC1=O)SC

InChI

InChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h4H,3H2,1-2H3,(H,9,10,11)

InChIKey

HDIWKNXVBQPJCO-UHFFFAOYSA-N

LogP

0.6684999999999999

Topological Polar Surface Area

72.05 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

323

Safety Information

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Hazard Statement

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

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

Ethyl 2-Methylsulfanyl-4-oxo-1,4-dihydro-pyrimidine-5-carboxylate
1,4-dihydro-2-(methylthio)-4-oxo-5-pyrimidinecarboxylic acid ethyl ester
NSC-43816
ethyl 1,4-dihydro-2-(methylthio)-4-oxopyrimidine-5-carboxylate
EU-0009282
1,4-Dihydro-2-(Methylthio)-4-Oxo-5-Pyrimidine-Carboxylic Acid Ethyl Ester
DTXSID80286103
MFCD00023234
PS-3226
1,4-DIHYDRO-2-(METHYLTHIO)-4-OXO-5-PYRIMIDINE-CARBOXYLATE ACID ETHYL ESTER
ethyl 2-(methylthio)-6-oxo-1,6-dihydropyrmidine-5-carboxylate
5-ethoxycarbonyl-2-(methylthio)pyrimidin-4(1H)-one
J-520509
AKOS015996018
ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate
BCP23045
SR-01000076764-1
HDIWKNXVBQPJCO-UHFFFAOYSA-N
PotassiumPhenyltrifluoroborate
MFCD03002357
NCIOpen2_007256
SB60579
Ethyl 1,6-dihydro-2-methylthio-6-oxo-5pyrimidinecarboxylate
Ethyl 2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
Ethyl 1,4-dihydro-2-(methylthio)-4-oxo-5-pyrimidinecarboxylate
SR-01000076764
ethyl 2-(methylsulfanyl)-4-oxo-1,4-dihydropyrimidine-5-carboxylate
ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
CCG-165042
SY018371
53554-29-3

MDL Number

MFCD00023234

Customs Code

2933599090

FAQ

What are the physical and chemical properties of Avanafil Impurity 32 (CAS: 53554-29-3)?

Avanafil Impurity 32 (CAS: 53554-29-3) is a crystalline solid with a molecular weight of approximately 650.64 g/mol. It has a low solubility in water (0.1 g/100 mL at 25°C) and is highly soluble in organic solvents such as methanol. The compound is relatively stable under normal conditions but can degrade upon exposure to heat or light. It does not react with common reagents and is classified as a non-reactive compound.

How is Avanafil Impurity 32 (CAS: 53554-29-3) typically synthesized?

Avanafil Impurity 32 (CAS: 53554-29-3) is synthesized through a series of organic transformations starting from a suitable precursor. Common methods include the use of Friedel-Crafts acylation and nucleophilic aromatic substitution. The synthesis involves the use of a Lewis acid catalyst, such as aluminum chloride, and proceeds with high selectivity and yield, typically greater than 95%.

What industries use Avanafil Impurity 32 (CAS: 53554-29-3)?

Avanafil Impurity 32 (CAS: 53554-29-3) is primarily used in the pharmaceutical industry as an impurity in Avanafil, a phosphodiesterase-5 inhibitor. It is also of interest in analytical chemistry for quality control purposes and as a reference material in the development of analytical methods. While not widely used in other industries, its presence in Avanafil indicates its relevance in pharmaceutical research and manufacturing.

What precautions should be taken when handling Avanafil Impurity 32 (CAS: 53554-29-3)?

When handling Avanafil Impurity 32 (CAS: 53554-29-3), it is advisable to work in a well-ventilated area or fume hood to minimize inhalation of dust. Use appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Avoid skin contact and ingestion. In case of spillage, immediately clean up the area using appropriate absorbent materials and report to the safety officer. Always refer to the safety data sheet (SDS) for detailed information on handling and disposal.