1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-,4-methylbenzenesulfonate (ester), (2R,4R)-rel-

Basic Information

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CAS Number

134071-44-6

Molecular Formula

C21H20Cl2N2O5S

Molecular Weight

483.4 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

Melting Point

125-127°C

Boiling Point

665.7°C at 760 mmHg

SMILES

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CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3/t17-,21+/m1/s1

InChIKey

WAXNIYHZFWRPGS-UTKZUKDTSA-N

LogP

4.172220000000004

Topological Polar Surface Area

79.65000000000002 Å²

Hydrogen Bond Donor/Acceptor

0 / 7

Complexity

700

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

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

O10150
Q27263706
AKOS016010041
134071-44-6
((2R,4R)-rel-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
(cis-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl4-methylbenzenesulfonate
EC 603-791-6
CHEMBL202076
UNII-644X337Z6T
[(2RS,4SR)-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-Methylbenzenesulfonate
(+/-)-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
Ketoconazole impurity E [EP]
DTXSID701105119
644X337Z6T
(2R,4R)-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolane-4-methanol 4-(4-Methylbenzenesulfonate)
(cis-2-((1H-Imidazol-1-yl)methyl)-2-(2 pound not4-dichlorophenyl)-1 pound not3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-methylbenzenesulfonate (ester), cis-
2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-(4-methylbenzenesulfonate), (2R,4R)-rel-
KETOCONAZOLE IMPURITY E [EP IMPURITY]
(cis-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
1610851-15-4
1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-methylbenzenesulfonate (ester), (2R,4R)-rel-
DS-4112
cis-[2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-4-methylbenzenesulphonate
cis-[2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl p-Tolylsulfonate
CIS-TOSYLATE
keto11
Active Ester
CIS-[2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXALAN-4-YL]METHYL-P-TOLYSULFONATE
CIS-[2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHYL-4-TOLYLSULFONATE

MDL Number

MFCD07367827

FAQ

What is 1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-,4-methylbenzenesulfonate (ester), (2R,4R)-rel- (CAS: 134071-44-6)?

1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-,4-methylbenzenesulfonate (ester), (2R,4R)-rel- is a complex organic compound used in pharmaceutical and research applications. It has a chemical formula that reflects its structure, including a 1,3-dioxolane ring, a 2,4-dichlorophenyl group, and a 1H-imidazol-1-ylmethyl moiety, along with a 4-methylbenzenesulfonate ester group.

What are the main uses of 1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-,4-methylbenzenesulfonate (ester), (2R,4R)-rel- (CAS: 134071-44-6)?

This compound is primarily used in pharmaceutical research for its potential therapeutic applications, serving as a chemical intermediate or a drug candidate. It may also be used in chemical synthesis and as a reagent in various research settings.

Is 1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-,4-methylbenzenesulfonate (ester), (2R,4R)-rel- (CAS: 134071-44-6) safe?

While this compound is safe for use in controlled laboratory or industrial settings, it should be handled with care due to its potential for skin and eye irritation. It is important to follow all safety guidelines, such as wearing appropriate personal protective equipment (PPE), including gloves and goggles. Storage should be in a secure, well-ventilated area, and it should be kept away from heat and sources of ignition. Compliance with local safety regulations and standards is essential.

How should 1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-,4-methylbenzenesulfonate (ester), (2R,4R)-rel- (CAS: 134071-44-6) be stored?

This compound should be stored in a cool, dry place, away from direct sunlight and heat sources. It should be kept in a tightly sealed container to prevent degradation. Optimal storage conditions include a temperature range of 15-25°C (59-77°F) and a relative humidity below 50%. Ensure that the storage area is well-ventilated to avoid the accumulation of flammable or toxic gases. Proper labeling and documentation of storage conditions are essential for safety and regulatory compliance.