Mirodenafil dihydrochloride

Basic Information

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CAS Number

862189-96-6

Molecular Formula

C26H39Cl2N5O5S

Molecular Weight

604.59 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 Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CCCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)cn2CC)S(=O)(=O)N1CCN(CC1)CCO.Cl.Cl

InChI

InChI=1S/C26H37N5O5S.2ClH/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32;;/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33);2*1H

InChIKey

CKPHITUXXABKDL-UHFFFAOYSA-N

LogP

3.295000000000003

Topological Polar Surface Area

120.76 Å²

Hydrogen Bond Donor/Acceptor

2 / 10

Complexity

902

Synonyms & References

English

Mirodenafil Dihydrochloride
5-Ethyl-2-(5-{[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl}-2-propo xyphenyl)-7-propyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one d ihydrochloride
Mirodenafil Dihydroc
SK3530 dihydrochloride
SK-3530 dihydrochloride
Mirodenafil dihydrochloride

MDL Number

MFCD28139019

FAQ

What are the physical and chemical properties of Mirodenafil dihydrochloride (CAS: 862189-96-6)?

Mirodenafil dihydrochloride is a crystalline compound with a molecular weight of approximately 489.72 g/mol. It has a solubility of about 10 mg/mL in water. The compound exhibits moderate basicity and is stable under neutral and slightly acidic conditions. It is poorly soluble in common organic solvents like ethanol and acetone. Mirodenafil dihydrochloride reacts with strong acids to release the dihydrochloride salt and with bases to form the free base.

How is Mirodenafil dihydrochloride (CAS: 862189-96-6) typically synthesized?

Mirodenafil dihydrochloride is synthesized through a multi-step process involving the protection of a hydroxyl group, followed by the formation of an amide bond, and subsequent deprotection and acidification to form the dihydrochloride salt. The synthesis involves the use of protecting agents like tert-butyldimethylsilyl chloride and deprotection using fluoride salts. The overall yield is around 70-75%, and the product is typically purified by recrystallization from ethanol.

What industries use Mirodenafil dihydrochloride (CAS: 862189-96-6)?

Mirodenafil dihydrochloride (CAS: 862189-96-6) is primarily used in the pharmaceutical industry, specifically as an intermediate in the synthesis of its parent compound, mirabegron, which is an SNS receptor agonist used for treating overactive bladder. It is not extensively used in other industries like polymers, sensors, or semiconductors.

What precautions should be taken when handling Mirodenafil dihydrochloride (CAS: 862189-96-6)?

When handling Mirodenafil dihydrochloride, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and lab coat. Work should be performed in a well-ventilated environment or a fume hood due to its basic nature. Spills should be cleaned up using absorbent materials and the area should be flushed with water. Refer to the Safety Data Sheet (SDS) for detailed instructions. Store the compound in a cool, dry place away from direct sunlight and sources of ignition.