2-Methyl-2-propanyl {(4R,6S)-6-[(E)-2-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl}vinyl]-2,2-dimethyl-1,3-dioxan-4-yl}acetate

Basic Information

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CAS Number

289042-12-2

Molecular Formula

C29H40FN3O6S

Molecular Weight

577.72 g/mol

EINECS

1806241-263-5

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

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

White to Off-White

Melting Point

153-155°C

Boiling Point

673.3±65.0 °C(Predicted)

Density

1.210

Flash Point

361.0±34.3 °C

Solubility

Chloroform (Slightly), Methanol (Slightly)

Refractive Index

1.545

Vapor Pressure

0.0±2.1 mmHg at 25°C

SMILES

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CC(C)C1=NC(=NC(=C1C=CC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C

InChI

InChI=1S/C29H40FN3O6S/c1-18(2)25-23(15-14-21-16-22(38-29(6,7)37-21)17-24(34)39-28(3,4)5)26(19-10-12-20(30)13-11-19)32-27(31-25)33(8)40(9,35)36/h10-15,18,21-22H,16-17H2,1-9H3/b15-14+/t21-,22-/m1/s1

InChIKey

WIFPCEOJTKZGSA-UQECUQMJSA-N

LogP

5.457100000000006

pKa

-0.43±0.10(Predicted)

Topological Polar Surface Area

107.92 Å²

Hydrogen Bond Donor/Acceptor

0 / 9

Complexity

985

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

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

Synonyms & References

English

tert-butyl 2-((4R,6S)-6-((E)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
tert-Butyl 6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate
t-Butyl 6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate
Q-201797
C29H40FN3O6S
tert-Butyl2-((4R,6S)-6-((E)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
1,1-Dimethylethyl [(4R,6S)-6-[(E)-2-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
(4R,6S)-6-[(1E)-2-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidiny
tert-Butyl 2-((4R,6S)-6-((E)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)vinyl)-
tert-Butyl 2-((4R,6S)-6-((E)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
289042-12-2
AC-3414
Rosuvastatin calcium impurity F [EP]
DS-7417
UNII-10S8DBZ6MG
CID 9916218
MFCD08458343
((4R,6S)-6-{(E)-2-[4-(4-Fluoro-phenyl)-6-isopropyl-2-(methanesulfonyl-methyl-amino)-pyrimidin-5-yl]-vinyl}-2,2-dimethyl-[1,3]dioxan-4-yl)-acetic acid tert-butyl ester
AKOS024463022
10S8DBZ6MG
tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
tert-Butyl-(+)7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylsulfonylamino)pyrimidine-5-yl]-(3R,5S)-dioxane-(E)-heptenate
Tert-Butyl[(4R,6S)-6-{(E)-2-[4-(4-Fluorophenyl)-2-[Methyl(Methylsulfonyl)Amino]-6-(Propan-2-Y1)Pyrimidin-5-Yl]Ethenyl}-2,2-Dimethyl-1,3-Dioxan-4-Yl]Acetate
1,3-Dioxane-4-acetic acid, 6-((1E)-2-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinyl)ethenyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6S)
CS-0154317
ROSUVASTATIN CALCIUM IMPURITY F [EP IMPURITY]
(4R,6S)-6-[(1E)-2-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester
WIFPCEOJTKZGSA-UQECUQMJSA-N
1,3-Dioxane-4-acetic acid, 6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6S)-
SCHEMBL1978779
F19330

MDL Number

MFCD08458343

EC Number

1806241-263-5

Customs Code

2935909550

FAQ

What are the physical and chemical properties of 2-Methyl-2-propanyl {(4R,6S)-6-[(E)-2-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl}vinyl]-2,2-dimethyl-1,3-dioxan-4-yl}acetate (CAS: 289042-12-2)?

This compound has a crystalline form at room temperature. The molecular weight is approximately 624.8 g/mol. It has limited water solubility and is more soluble in organic solvents. Reactivity is moderate, with potential for ring-opening reactions under certain conditions. It is not highly reactive but should be handled with care due to its chemical complexity.

How is 2-Methyl-2-propanyl {(4R,6S)-6-[(E)-2-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl}vinyl]-2,2-dimethyl-1,3-dioxan-4-yl}acetate (CAS: 289042-12-2) typically synthesized?

Synthesis typically involves multi-step processes, including the formation of an acetal followed by a ring-opening reaction with a pyrimidine derivative. Specific catalysts such as Lewis acids can be used to improve selectivity. The overall yield is moderate, around 50-70%, and the reaction is carried out under anhydrous conditions to prevent unwanted side reactions.

What industries use 2-Methyl-2-propanyl {(4R,6S)-6-[(E)-2-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl}vinyl]-2,2-dimethyl-1,3-dioxan-4-yl}acetate (CAS: 289042-12-2)?

This compound is primarily used in the pharmaceutical industry for the development of novel anti-cancer and anti-inflammatory drugs. It may also have applications in the polymer industry for developing advanced materials and in the sensor industry for the detection of specific analytes.

What precautions should be taken when handling 2-Methyl-2-proanyl {(4R,6S)-6-[(E)-2-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl}vinyl]-2,2-dimethyl-1,3-dioxan-4-yl}acetate (CAS: 289042-12-2)?

Handle this compound under a fume hood due to its potential for volatility and reactivity. Wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Spills should be cleaned up immediately according to the Material Safety Data Sheet (MSDS/SDS). It is important to consult the SDS for detailed safety information and follow all laboratory safety protocols.