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Screening compounds

Thi 52

Also known as 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(2-(1-naphthalenyl)ethyl)-, hydrobromide

CAS 334538-39-5Formula C21H22BrNO2Molar mass 400.32 g/mol
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Thi 52 chemical structure, C21H22BrNO2, CAS 334538-39-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
334538-39-5
Formula
C21H22BrNO2
Molar mass
400.32 g/mol
HS code
293349
Category
Screening compounds

What is Thi 52?

Plain description, key identifiers and synonyms

Thi 52 is a chemical substance with the molecular formula C21H22BrNO2 and a molar mass of 400.32 g/mol. Its CAS registry number is 334538-39-5. The IUPAC name is 1-(2-naphthalen-1-ylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol, hydrobromide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
1-(2-naphthalen-1-ylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol, hydrobromide
CAS number
334538-39-5
Molecular formula
C21H22BrNO2
InChIKey
RTAAJQDSEYFENL-UHFFFAOYSA-N
InChI
InChI=1S/C21H21NO2.BrH/c23-20-12-16-10-11-22-19(18(16)13-21(20)24)9-8-15-6-3-5-14-4-1-2-7-17(14)15;/h1-7,12-13,19,22-24H,8-11H2;1H
SMILES (canonical and isomeric)
C1CNC(C2=CC(=C(C=C21)O)O)CCC3=CC=CC4=CC=CC=C43.Br

Synonyms

  • 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(2-(1-naphthalenyl)ethyl)-, hydrobromide

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
400.32 g/molcalc.
Exact mass
399.0834 Dacalc.
LogP (octanol/water)
4.65calc.
Topological polar surface area
52.49 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
3calc.
Heavy atoms
25calc.
Rings
4calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.24calc.
Formal charge
0calc.
Stereocentres
1calc.
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, c1ccc2c(c1)CCNC2CCc1cccc2ccccc12

c1ccc2c(c1)CCNC2CCc1cccc2ccccc12

4 rings, 22 atoms.

No other chemical in our database has 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.

Thi 52 suppliers

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Thi 52 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 Thi 52 is traded under.

HS 2933.49Indicative HS code

Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…

World exports in 2024
$939M
−14.6% vs 2023, imports $1.48B
2019 to 2024
Top exporters
  1. China30.1%
  2. India * partner reported16.7%
  3. Switzerland * partner reported14.1%
Top importers
  1. United Kingdom19.2%
  2. Germany16.0%
  3. Romania8.3%

* Partner reported figures, a lower bound.

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

The HS code shown for Thi 52 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Thi 52, based on the data on this page

What is Thi 52?

Thi 52 is a chemical substance with the molecular formula C21H22BrNO2 and a molar mass of 400.32 g/mol. Its CAS registry number is 334538-39-5. The IUPAC name is 1-(2-naphthalen-1-ylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol, hydrobromide.

What is the CAS number of Thi 52?

The CAS registry number of Thi 52 is 334538-39-5.

What is the molecular formula and weight of Thi 52?

The molecular formula of Thi 52 is C21H22BrNO2 and its molar mass is 400.32 g/mol.

What is Thi 52 used for?

Known uses and roles of Thi 52 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Thi 52 hazardous?

No GHS hazard classification for Thi 52 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 Thi 52?

Thi 52 is usually classified under HS code 293349 (Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Thi 52?

Post a free request on CompoundList and suppliers of Thi 52 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Thi 52?

Suppliers quote Thi 52 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 Thi 52

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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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