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1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-trans)- is a chemical with a specific purpose. Lookchem provides you with multiple data and supplier information of this chemical.

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  • 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-trans)-

    Cas No: 111188-70-6

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  • 111188-70-6 Structure
  • Basic information

    1. Product Name: 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-trans)-
    2. Synonyms: 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S,3R)-;1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-trans)-
    3. CAS NO:111188-70-6
    4. Molecular Formula: C22H26N2O4S
    5. Molecular Weight: 414.52
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 111188-70-6.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 594.4±50.0 °C(Predicted)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.26±0.1 g/cm3(Predicted)
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: N/A
    9. PKA: 8.94±0.28(Predicted)
    10. CAS DataBase Reference: 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-trans)-(CAS DataBase Reference)
    11. NIST Chemistry Reference: 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-trans)-(111188-70-6)
    12. EPA Substance Registry System: 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-trans)-(111188-70-6)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 111188-70-6(Hazardous Substances Data)

111188-70-6 Usage

Chemical structure

The compound has a complex structure that includes a benzothiazepine ring and an acetyloxy group.

Functional groups

It contains a dimethylaminoethyl and a methoxyphenyl moiety.

Stereochemistry

The compound has a trans configuration at the 2S position.

Potential applications

It exhibits potential pharmaceutical properties and may be used in drug development or research.

Target areas

The compound may be relevant for cardiovascular or neurological disorders.

Molecular weight

The molecular weight of the compound is approximately 412.5 g/mol.

Solubility

The solubility of the compound may vary depending on the solvent used, but it is likely to be more soluble in organic solvents like methanol or dimethyl sulfoxide (DMSO) than in water.

Stability

The stability of the compound may depend on factors such as temperature, light exposure, and the presence of other reactive substances. It is generally recommended to store the compound in a cool, dry, and dark place.

Synthesis

The synthesis of this compound may involve multiple steps, including the formation of the benzothiazepine ring, introduction of the acetyloxy group, and attachment of the dimethylaminoethyl and methoxyphenyl moieties.

Analytical techniques

Techniques such as nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry (MS), and infrared (IR) spectroscopy can be used to analyze and confirm the structure of the compound.

Purity

The purity of the compound can be assessed using various analytical methods, including high-performance liquid chromatography (HPLC) and thin-layer chromatography (TLC).

Safety precautions

As with any chemical compound, it is essential to follow proper safety protocols when handling, storing, and disposing of 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-trans)-. This may include wearing appropriate personal protective equipment (PPE) and using proper containment and disposal methods.

Check Digit Verification of cas no

The CAS Registry Mumber 111188-70-6 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,1,1,1,8 and 8 respectively; the second part has 2 digits, 7 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 111188-70:
(8*1)+(7*1)+(6*1)+(5*1)+(4*8)+(3*8)+(2*7)+(1*0)=96
96 % 10 = 6
So 111188-70-6 is a valid CAS Registry Number.

111188-70-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 18, 2017

Revision Date: Aug 18, 2017

1.Identification

1.1 GHS Product identifier

Product name (2S,3R)-3-acetoxy-5-<2-(dimethylamino)ethyl>-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

1.2 Other means of identification

Product number -
Other names (2S,3R)-3-acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:111188-70-6 SDS

111188-70-6Relevant articles and documents

Stereoselective addition of 2-aminothiophenol to α-alkoxycinnamic acid derivatives - Alternative synthesis of (±)-diltiazem

Miyata, Okiko,Shinada, Tetsuro,Naito, Takeaki,Ninomiya, Ichiya,Date, Tadamasa,Okamura, Kimio

, p. 8119 - 8128 (2007/10/02)

A stereocontrolled synthesis of (±)-diltiazem by applying nucleophilic addition of 2-aminothiophenol to α-alkoxycinnamic acid derivatives is described.

Synthesis of the optically active trans-isomers of diltiazem and their cardiovascular effects and Ca-antagonistic activity

Tanaka,Inoue,Date,Okamura,Aoe,Takeda,Kugita,Murata,Yamaguchi,Kikkawa,Nakajima,Nagao

, p. 1476 - 1480 (2007/10/02)

Optically active trans-isomers of diltiazem were synthesized and their cardiovascular effects were evaluated in anesthetized dogs and in isolated guinea pig hearts. Both (+)-2 (2R,3S) and (-)-2 (2S,3R) were much less active than diltiazem (1, 2S,3S) with

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