4-(1-Methyl-4-piperidinylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one (2E)-2-butenedioate (1:1)

Basic Information

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CAS Number

34580-14-8

Molecular Formula

C23H23NO5S

Molecular Weight

425.51 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

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

Melting Point

192°C(dec.)

Boiling Point

No data available

Density

0.9550

Water Solubility

Soluble in water (10 mg/ml), DMSO (100 mM), and methanol.

Flash Point

No data available

Vapor Pressure

No data available

SMILES

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CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=CC(=O)O)C(=O)O

InChI

InChI=1S/C19H19NOS.C4H4O4/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

YNQQEYBLVYAWNX-WLHGVMLRSA-N

LogP

3.726200000000002

Topological Polar Surface Area

94.91000000000001 Å²

Hydrogen Bond Donor/Acceptor

2 / 6

Complexity

595

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

HMS3884G20
Zaditor
J-019659
SW196887-4
KETOTIFEN FUMARATE [JAN]
SCHEMBL8809
CCG-101110
EU-0100706
NSC-757415
D01332
SMR000058462
Eye Itch Relief
CHEMBL1633
BCP23414
4-(1-methylpiperidin-4-ylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one fumarate
Eye Itch
K0048
4,9-Dihydro-4-(1-methylpiperidin-4-ylidene)-10H-benzo(4,5)cyclohepta(1,2-b)thiophene-10-one fumarate
CHEBI:31750
HMS2096K03
SR-01000075951-6
NCGC00094057-05
DTXSID30892970
HMS2092G16
KETOTIFEN HYDROGEN FUMARATE [EP MONOGRAPH]
MLS000758236
NC00360
Ketotifen (as fumarate)
SR-01000075951
Zaditen
HMS3675J21

MDL Number

MFCD00079394

Customs Code

2934999090

FAQ

What is 4-(1-Methyl-4-piperidinylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one (2E)-2-butenedioate (1:1) (CAS: 34580-14-8)?

4-(1-Methyl-4-piperidinylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one (2E)-2-butenedioate (1:1), with CAS number 34580-14-8, is a complex organic compound containing a thiophene ring fused with a cycloheptathiophene structure. It features a piperidinylidene substituent and a diester group derived from (2E)-2-butenedioic acid. The compound is typically used as an intermediate in chemical synthesis and exhibits specific solubility and reactivity properties depending on its functional groups.

What are the main uses of 4-(1-Methyl-4-piperidinylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one (2E)-2-butenedioate (1:1) (CAS: 34580-14-8)?

This compound is primarily used in pharmaceutical research as a building block for drug development, particularly in the synthesis of bioactive molecules. It also serves as an intermediate in organic chemistry for creating derivatives with potential applications in agrochemicals, materials science, and specialty chemical manufacturing. Its unique structure makes it valuable for studying molecular interactions and catalytic processes in laboratory settings.

Is 4-(1-Methyl-4-piperidinylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one (2E)-2-butenedioate (1:1) (CAS: 34580-14-8) safe?

Safety data for this compound is limited, but it should be handled with appropriate precautions due to its complex chemical structure. Users should wear protective gloves, goggles, and ensure proper ventilation when working with it. While no specific toxicity information is widely available, adherence to standard chemical safety protocols and consulting Safety Data Sheets (SDS) is recommended to ensure compliance with regulatory guidelines like OSHA and EPA.

How should 4-(1-Methyl-4-piperidinylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one (2E)-2-butenedioate (1:1) (CAS: 34580-14-8) be stored?

This compound should be stored in a cool, dry, and dark environment to maintain stability. It is recommended to keep it in a sealed, airtight container at temperatures below 25°C and humidity levels under 60%. Avoid exposure to light and ensure storage in a well-ventilated area to prevent degradation. Proper labeling and secure storage are essential for safety and efficacy.