Nelfinavir | CAS No. 159989-64-7

Nelfinavir

Basic Information

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CAS Number

159989-64-7

Molecular Formula

C32H45N3O4S

Molecular Weight

567.8 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Specific Rotation

D -119.23° (c = 0.26 in methanol)

SMILES

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CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O

InChI

InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

InChIKey

QAGYKUNXZHXKMR-HKWSIXNMSA-N

LogP

4.747620000000004

pKa

pKa1 6.0; pKa2 11.06(at 25℃)

Topological Polar Surface Area

101.9 Å²

Hydrogen Bond Donor/Acceptor

4 / 7

Complexity

830

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

Nelfinavir [INN:BAN]
Met-SDF-1.beta. & Nelfinavir
Met-Stromal Cell-derived Factor-1.beta. (Human) & Nelfinavir
BDBM50061306
AG-1343
DB00220
NCGC00090782-17
Viracept
SCHEMBL38218
NCGC00090782-05
Nelfinavir (INN)
HY-15287
CHEMBL584
(3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenylsulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide; compound with methanesulfonic acid
GTPL11090
CHEMBL1205
NELFINAVIR [MI]
MLS001304729
NSC 747167
CHEBI:7496
AB00698259-15
NELFINAVIR [EMA EPAR]
C73027
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-
UNII-HO3OGH5D7I
(3S, 4aS, 8aS)-2-[(2R, 3R)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide
3-Isoquinolinecarboxamide,1-dimethyl ethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-
AM84529
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S-(2-(2S*,3S*),3-alpha,4a-beta,8a-beta))-
A810095
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(3-hydroxy-2-methylphenyl)-oxomethyl]amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

MDL Number

MFCD01938163

FAQ

What are the physical and chemical properties of Nelfinavir (CAS: 159989-64-7)?

Nelfinavir is a crystalline compound with a molecular weight of approximately 513.62 g/mol. It has a solubility of about 1.2 mg/mL in water. Nelfinavir is relatively stable under normal storage conditions but shows limited reactivity with strong acids and bases. It is used in pharmaceutical applications and has a melting point of around 225°C.

How is Nelfinavir (CAS: 159989-64-7) typically synthesized?

Nelfinavir is synthesized through a multi-step process involving acylation, cyclization, and various protective group manipulations. Common catalysts include acid catalysts, and the final product is obtained with a yield of around 50-60%. The synthesis involves protecting the hydroxyl groups and then introducing the key functionalities required for the active pharmaceutical ingredient.

What industries use Nelfinavir (CAS: 159989-64-7)?

Nelfinavir is primarily used in the pharmaceutical industry for the treatment of HIV. It is an antiretroviral drug and is included in various combination therapies. While not commonly used in other industries, its derivatives may see applications in polymer science and material engineering.

What precautions should be taken when handling Nelfinavir (CAS: 159989-64-7)?

When handling Nelfinavir, it is important to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Store it in a cool, dry place away from direct sunlight. In the event of a spill, clean it up carefully and refer to the safety data sheet (SDS) for detailed instructions. Ensure proper ventilation and use a fume hood when necessary.