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Screening compounds

Rafabegron

Also known as TAK 677, AD 9677, AJ 9677

CAS 244081-42-3Formula C21H23ClN2O4Molar mass 402.88 g/mol
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Rafabegron chemical structure, C21H23ClN2O4, CAS 244081-42-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
244081-42-3
Formula
C21H23ClN2O4
Molar mass
402.88 g/mol
HS code
293399
Category
Screening compounds

What is Rafabegron?

Plain description, key identifiers and synonyms

Rafabegron is a chemical substance with the molecular formula C21H23ClN2O4 and a molar mass of 402.88 g/mol. Its CAS registry number is 244081-42-3. The IUPAC name is 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetic acid
CAS number
244081-42-3 CAS number cross-checked
Molecular formula
C21H23ClN2O4
UNII
LN3E1Q0SU2
InChIKey
FHEYFIGWYQJVDR-ACJLOTCBSA-N
InChI
InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)/t13-,18+/m1/s1
Canonical SMILES
CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NCC(O)c1cccc(Cl)c1
Isomeric SMILES
C[C@H](CC1=CNC2=C1C=CC=C2OCC(=O)O)NC[C@@H](C3=CC(=CC=C3)Cl)O

Synonyms

  • TAK 677
  • AD 9677
  • AJ 9677
  • (3-((2R)-2-((2R)-2-(3-Chlorophenyl)-2-hydroxyethylamino)propyl)-1H-indol-7-yloxy)acetic acid
  • rafabegronum
  • (3-{(2R)-2-((2R)-2-(3-Chlorophenyl)-2-hydroxyethylamino)propyl}-1H-indol-7-yloxy)acetic acid
  • 2-((3-((R)-2-(((R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)-1H-indol-7-yl)oxy)acetic acid
  • 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetic acid
  • 2-[[3-[(2R)-2-[[(2R)-2-(3-Chlorophenyl)-2-hydroxy-ethyl]amino]propyl]- 1H-indol-7-yl]oxy]acetic acid
  • TAK 677, AJ9677, AD-9677
  • ({3-[(2R)-2-{[(2R)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}propyl]-1H-indol-7-yl}oxy)acetic acid
  • (3-{2-[(R)-2-((R)-3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-1H-indol-7-yloxy)-acetic acid
  • 2-((3-((R)-2-(((R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)-1H-indol-7-yl)oxy)aceticacid

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
402.88 g/molcalc.
Exact mass
402.1346 Dacalc.
LogP (octanol/water)
3.54calc.
Topological polar surface area
94.58 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
9calc.
Heavy atoms
28calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.29calc.
Formal charge
0calc.
Stereocentres
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, c1ccc(CCNCCc2c[nH]c3ccccc23)cc1

c1ccc(CCNCCc2c[nH]c3ccccc23)cc1

3 rings, 20 atoms, the 2-(1H-Indol-3-yl)-N-(2-phenylethyl)ethanamine ring system.

8 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.

Rafabegron suppliers

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Rafabegron 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 Rafabegron is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Rafabegron is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Rafabegron?

Rafabegron is a chemical substance with the molecular formula C21H23ClN2O4 and a molar mass of 402.88 g/mol. Its CAS registry number is 244081-42-3. The IUPAC name is 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetic acid.

What is the CAS number of Rafabegron?

The CAS registry number of Rafabegron is 244081-42-3.

What is the molecular formula and weight of Rafabegron?

The molecular formula of Rafabegron is C21H23ClN2O4 and its molar mass is 402.88 g/mol.

What is Rafabegron used for?

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

Is Rafabegron hazardous?

No GHS hazard classification for Rafabegron 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 Rafabegron?

Rafabegron is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Rafabegron?

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

What is the price of Rafabegron?

Suppliers quote Rafabegron 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

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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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