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Screening compounds

TH-9402

Also known as 4,5-Dibromorhodamine 123, Xanthylium, 3,6-diamino-4,5-dibromo-9-(2-(methoxycarbonyl)phenyl)-, chloride, [6-amino-4,5-dibromo-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium, chloride

CAS 174230-05-8Formula C21H15Br2ClN2O3Molar mass 538.62 g/mol
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TH-9402 chemical structure, C21H15Br2ClN2O3, CAS 174230-05-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
174230-05-8
Formula
C21H15Br2ClN2O3
Molar mass
538.62 g/mol
HS code
293299
Category
Screening compounds

What is TH-9402?

Plain description, key identifiers and synonyms

TH-9402 is a chemical substance with the molecular formula C21H15Br2ClN2O3 and a molar mass of 538.62 g/mol. Its CAS registry number is 174230-05-8. The IUPAC name is [6-amino-4,5-dibromo-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium chloride.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[6-amino-4,5-dibromo-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium chloride
CAS number
174230-05-8
Molecular formula
C21H15Br2ClN2O3
InChIKey
MUDCDMMNYVJLEB-UHFFFAOYSA-N
InChI
InChI=1S/C21H14Br2N2O3.ClH/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(24)17(22)19(12)28-20-13(16)7-9-15(25)18(20)23;/h2-9,24H,25H2,1H3;1H
SMILES (canonical and isomeric)
COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C(=C3OC4=C2C=CC(=C4Br)N)Br.[Cl-]

Synonyms

  • 4,5-Dibromorhodamine 123
  • Xanthylium, 3,6-diamino-4,5-dibromo-9-(2-(methoxycarbonyl)phenyl)-, chloride
  • [6-amino-4,5-dibromo-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium, chloride
  • ATIR

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
538.62 g/molcalc.
Exact mass
535.9138 Dacalc.
LogP (octanol/water)
0.76calc.
Topological polar surface area
91.05 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
2calc.
Heavy atoms
29calc.
Rings
4calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.05calc.
Formal charge
0calc.
Stereocentres
0calc.
Components
2calc.
Lipinski rule of five
Passes (1 violation)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, N=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1

N=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1

4 rings, 21 atoms.

58 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.

TH-9402 suppliers

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TH-9402 price

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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 TH-9402 is traded under.

HS 2932.99Indicative HS code

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

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

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

The HS code shown for TH-9402 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about TH-9402, based on the data on this page

What is TH-9402?

TH-9402 is a chemical substance with the molecular formula C21H15Br2ClN2O3 and a molar mass of 538.62 g/mol. Its CAS registry number is 174230-05-8. The IUPAC name is [6-amino-4,5-dibromo-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium chloride.

What is the CAS number of TH-9402?

The CAS registry number of TH-9402 is 174230-05-8.

What is the molecular formula and weight of TH-9402?

The molecular formula of TH-9402 is C21H15Br2ClN2O3 and its molar mass is 538.62 g/mol.

What is TH-9402 used for?

Known uses and roles of TH-9402 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is TH-9402 hazardous?

No GHS hazard classification for TH-9402 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 TH-9402?

TH-9402 is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy TH-9402?

Post a free request on CompoundList and suppliers of TH-9402 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of TH-9402?

Suppliers quote TH-9402 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 TH-9402

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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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