2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol (2E)-2-butenedioate (2:1)

Basic Information

View in Editor

CAS Number

111974-72-2

Molecular Formula

C46H54N6O8S2

Molecular Weight

883.11 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

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Powder

Melting Point

172.0 to 176.0 deg-C

Boiling Point

556.5°C at 760 mmHg

Density

1.27 g/cm3

Flash Point

9℃

Solubility

DMSO: >10mg/mL

SMILES

View in Editor

C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O

InChI

InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChIKey

ZTHJULTYCAQOIJ-WXXKFALUSA-N

LogP

5.423800000000005

Topological Polar Surface Area

171.2 Å²

Hydrogen Bond Donor/Acceptor

4 / 14

Complexity

615

Safety Information

View Safety Information

Hazard Statement

H225 Highly Flammable liquid and vapor
Flammable liquids

H370 Causes damage to organs
Specific target organ toxicity, single exposure

Sensitiveness

heat sensitive

Synonyms & References

English

ZD5077
Utapine
NCGC00255945-01
Quetiapine hemifumarate salt, >=98% (HPLC)
ZM 204,636
QUETIAPINE HEMIFUMARATE [MI]
Seroquel XR
Quetiapine.hemifumarate
Quetiapine fumarate (JP17/USP)
FK949E
CHEMBL3188993
ICI-204636
Quetiapine fumarate, European Pharmacopoeia (EP) Reference Standard
bis(2-(2-(4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethan-1-ol) fumarate
Quetiapine Fumarate 1.0 mg/ml in Methanol (as free base)
ZM-204636
Tox21_302366
2-(2-(4-Dibenzo(b,f)(1,4)thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol
AKOS015855887
Quetiapine fumarate
HB1803
CAS-111974-72-2
QUETIAPINE FUMARATE [ORANGE BOOK]
Quetiapine fumarate [USAN]
SW220283-1
Quetiapine for system suitability, European Pharmacopoeia (EP) Reference Standard
C21H25N3O2S.0.5C4H4O4
ICI 204636
Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, (2E)-2-butenedioate (2:1)
Quetiapine Extended-release
Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-, (E)-2-butenedioate (2:1) (salt)

MDL Number

MFCD03423782

Customs Code

2934999090

FAQ

What is 2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol (2E)-2-butenedioate (2:1) (CAS: 111974-72-2)?

2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol (2E)-2-butenedioate (2:1), with CAS number 111974-72-2, is a chemical compound containing a dibenzo[b,f][1,4]thiazepine ring and a piperazine group. It is typically used as a pharmaceutical intermediate and is characterized by its solubility in organic solvents and stability under controlled conditions. The compound is known for its potential role in drug development, particularly in targeting specific biological pathways.

What are the main uses of 2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol (2E)-2-butenedioate (2:1) (CAS: 111974-72-2)?

This compound, CAS 111974-72-2, is primarily used in the pharmaceutical industry as an intermediate in the synthesis of drugs with potential central nervous system (CNS) effects. It may also find applications in research for developing new therapeutic agents and in chemical synthesis processes. Its unique structure makes it relevant for studies involving receptor modulation and bioavailability enhancement.

Is 2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol (2E)-2-butenedioate (2:1) (CAS: 111974-72-2) safe?

The safety of 2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol (2E)-2-butenedioate (2:1), CAS 111974-72-2, depends on its handling and application. As a chemical intermediate, it may require protective measures such as gloves and ventilation. It is important to follow safety guidelines and handle the compound with care to avoid potential exposure risks. Always consult safety data sheets for detailed information.

How should 2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol (2E)-2-butenedioate (2:1) (CAS: 111974-72-2) be stored?

To maintain the stability and integrity of 2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol (2E)-2-butenedioate (2:1), CAS 111974-72-2, it should be stored in a cool, dry place away from light. It is recommended to keep it in a sealed container at a temperature between 2°C and 8°C. Avoid exposure to moisture and ensure proper ventilation when handling to prevent degradation or contamination.