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Heterocyclic building blocks

Imitrodast

Also known as 4,5-Dihydro-2-(imidazol-1-ylmethyl)benzo(b)thiophene-6-carboxylic acid, 2-(1H-Imidazol-1-ylmethyl)-4,5-dihydrobenzo(b)thiophene-6-carboxylic acid, Benzo(b)thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imidazol-1-ylmethyl)-

CAS 114686-12-3Formula C13H12N2O2SMolar mass 260.32 g/mol
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Imitrodast chemical structure, C13H12N2O2S, CAS 114686-12-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
114686-12-3
Formula
C13H12N2O2S
Molar mass
260.32 g/mol
HS code
293499
Category
Heterocyclic building blocks

What is Imitrodast?

Plain description, key identifiers and synonyms

Imitrodast is a chemical substance with the molecular formula C13H12N2O2S and a molar mass of 260.32 g/mol. Its CAS registry number is 114686-12-3. The IUPAC name is 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid
CAS number
114686-12-3 CAS number cross-checked
Molecular formula
C13H12N2O2S
UNII
JCQ5G1KFHN
InChIKey
KRBSZXUPPSXPAN-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O2S/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15/h3-6,8H,1-2,7H2,(H,16,17)
SMILES (canonical and isomeric)
C1CC2=C(C=C1C(=O)O)SC(=C2)CN3C=CN=C3

Synonyms

  • 4,5-Dihydro-2-(imidazol-1-ylmethyl)benzo(b)thiophene-6-carboxylic acid
  • 2-(1H-Imidazol-1-ylmethyl)-4,5-dihydrobenzo(b)thiophene-6-carboxylic acid
  • Benzo(b)thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imidazol-1-ylmethyl)-
  • 4,5-Dihydro-2-(imidazol-1-ylmethyl)benzo(.beta.)thiophene-6-carboxylic acid
  • Benzo[b]thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imidazol-1-ylmethyl)-
  • imitrodastum
  • 4,5-Dihydro-2-(imidazol-1-ylmethyl)benzo(beta)thiophene-6-carboxylic acid
  • 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid
  • 2-[(1H-imidazol-1-yl)methyl]-4,5-dihydro-1-benzothiophene-6-carboxylic acid
  • 2-Imidazol-1-ylmethyl-4,5-dihydro-benzo[b]thiophene-6-carboxylic acid

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
260.32 g/molcalc.
Exact mass
260.0619 Dacalc.
LogP (octanol/water)
2.41calc.
Topological polar surface area
55.12 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
3calc.
Heavy atoms
18calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.23calc.
Formal charge
0calc.
Stereocentres
0calc.
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, C1=Cc2sc(Cn3ccnc3)cc2CC1

C1=Cc2sc(Cn3ccnc3)cc2CC1

3 rings, 15 atoms.

1 other chemical 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.

Imitrodast suppliers

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Imitrodast 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 Imitrodast 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 Imitrodast is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Imitrodast, based on the data on this page

What is Imitrodast?

Imitrodast is a chemical substance with the molecular formula C13H12N2O2S and a molar mass of 260.32 g/mol. Its CAS registry number is 114686-12-3. The IUPAC name is 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid.

What is the CAS number of Imitrodast?

The CAS registry number of Imitrodast is 114686-12-3.

What is the molecular formula and weight of Imitrodast?

The molecular formula of Imitrodast is C13H12N2O2S and its molar mass is 260.32 g/mol.

What is Imitrodast used for?

Known uses and roles of Imitrodast include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Imitrodast hazardous?

No GHS hazard classification for Imitrodast 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 Imitrodast?

Imitrodast 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 Imitrodast?

Post a free request on CompoundList and suppliers of Imitrodast will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Imitrodast?

Suppliers quote Imitrodast 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 Imitrodast

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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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