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Screening compounds

IBD-78 acetate, (E)-

Also known as 4H-Benzo(4,5)cyclohepta(1,2-b)thiophene-delta4,gamma-propylamine, 9,10-dihydro-N-methyl-, acetate, (E)-, (E)-ibd-78 acetate

CAS 5188-77-2Formula C19H23NO2SMolar mass 329.47 g/mol
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IBD-78 acetate, (E)- chemical structure, C19H23NO2S, CAS 5188-77-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
5188-77-2
Formula
C19H23NO2S
Molar mass
329.47 g/mol
HS code
293499
Category
Screening compounds

What is IBD-78 acetate, (E)-?

Plain description, key identifiers and synonyms

IBD-78 acetate, (E)- is a chemical substance with the molecular formula C19H23NO2S and a molar mass of 329.47 g/mol. Its CAS registry number is 5188-77-2. The IUPAC name is acetic acid, (3E)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
acetic acid, (3E)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine
CAS number
5188-77-2
Molecular formula
C19H23NO2S
UNII
QC1U7D4U4J
InChIKey
LGRYUIUQCWDBHC-HAZZGOGXSA-N
InChI
InChI=1S/C17H19NS.C2H4O2/c1-18-11-4-7-15-14-6-3-2-5-13(14)8-9-17-16(15)10-12-19-17;1-2(3)4/h2-3,5-7,10,12,18H,4,8-9,11H2,1H3;1H3,(H,3,4)/b15-7+;
Canonical SMILES
CC(=O)O.CNCCC=C1c2ccccc2CCc2sccc21
Isomeric SMILES
CC(=O)O.CNCC/C=C\1/C2=C(CCC3=CC=CC=C31)SC=C2

Synonyms

  • 4H-Benzo(4,5)cyclohepta(1,2-b)thiophene-delta4,gamma-propylamine, 9,10-dihydro-N-methyl-, acetate, (E)-
  • (E)-ibd-78 acetate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
329.47 g/molcalc.
Exact mass
329.145 Dacalc.
LogP (octanol/water)
3.98calc.
Topological polar surface area
49.33 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
3calc.
Heavy atoms
23calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.32calc.
Formal charge
0calc.
Stereocentres
0calc.
Components
2calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C=C1c2ccccc2CCc2sccc21

C=C1c2ccccc2CCc2sccc21

3 rings, 15 atoms, the 4-Methylene-9,10-dihydro-4H-1-thia-benzo[f]azulene ring system.

7 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

IBD-78 acetate, (E)- suppliers

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IBD-78 acetate, (E)- price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code IBD-78 acetate, (E)- is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for IBD-78 acetate, (E)- is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about IBD-78 acetate, (E)-, based on the data on this page

What is IBD-78 acetate, (E)-?

IBD-78 acetate, (E)- is a chemical substance with the molecular formula C19H23NO2S and a molar mass of 329.47 g/mol. Its CAS registry number is 5188-77-2. The IUPAC name is acetic acid, (3E)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine.

What is the CAS number of IBD-78 acetate, (E)-?

The CAS registry number of IBD-78 acetate, (E)- is 5188-77-2.

What is the molecular formula and weight of IBD-78 acetate, (E)-?

The molecular formula of IBD-78 acetate, (E)- is C19H23NO2S and its molar mass is 329.47 g/mol.

What is IBD-78 acetate, (E)- used for?

Known uses and roles of IBD-78 acetate, (E)- include building blocks in research and laboratory and screening compounds in research and laboratory.

Is IBD-78 acetate, (E)- hazardous?

No GHS hazard classification for IBD-78 acetate, (E)- is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of IBD-78 acetate, (E)-?

IBD-78 acetate, (E)- is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy IBD-78 acetate, (E)-?

Post a free request on CompoundList and suppliers of IBD-78 acetate, (E)- will send you quotes. Your contact details stay private until you accept a quote.

What is the price of IBD-78 acetate, (E)-?

Suppliers quote IBD-78 acetate, (E)- on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle IBD-78 acetate, (E)-

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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