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Screening compounds

RefChem:590451

CAS 486993-62-8Formula C20H18BrNO2Molar mass 384.27 g/molEC 111-042-5
GHS signal word: Warning. Pictograms: Harmful or irritant
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RefChem:590451 chemical structure, C20H18BrNO2, CAS 486993-62-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
486993-62-8
Formula
C20H18BrNO2
Molar mass
384.27 g/mol
EC number
111-042-5
HS code
293399
Category
Screening compounds

What is RefChem:590451?

Plain description, key identifiers and synonyms

RefChem:590451 is a chemical substance with the molecular formula C20H18BrNO2 and a molar mass of 384.27 g/mol. Its CAS registry number is 486993-62-8. The IUPAC name is (3aR,4S,9bS)-8-bromo-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(3aR,4S,9bS)-8-bromo-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CAS number
486993-62-8
EC number
111-042-5
Molecular formula
C20H18BrNO2
InChIKey
PSRRAEGTCHKAMX-HDMKZQKVSA-N
InChI
InChI=1S/C20H18BrNO2/c1-11-5-7-12(8-6-11)18-15-4-2-3-14(15)16-9-13(21)10-17(20(23)24)19(16)22-18/h2-3,5-10,14-15,18,22H,4H2,1H3,(H,23,24)/t14-,15+,18+/m0/s1
Canonical SMILES
Cc1ccc(C2Nc3c(C(=O)O)cc(Br)cc3C3C=CCC32)cc1
Isomeric SMILES
CC1=CC=C(C=C1)[C@@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C(=CC(=C4)Br)C(=O)O

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
384.27 g/molcalc.
Exact mass
383.0521 Dacalc.
LogP (octanol/water)
5.28calc.
Topological polar surface area
49.33 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
2calc.
Rotatable bonds
2calc.
Heavy atoms
24calc.
Rings
4calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.25calc.
Formal charge
0calc.
Stereocentres
3calc.
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, C1=CC2c3ccccc3NC(c3ccccc3)C2C1

C1=CC2c3ccccc3NC(c3ccccc3)C2C1

4 rings, 19 atoms.

128 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H319Causes serious eye irritation.
Precautionary statements (4)
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P337 + P317If eye irritation persists: Get medical help.

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

Full safety data and first aid

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RefChem:590451 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 RefChem:590451 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 RefChem:590451 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about RefChem:590451, based on the data on this page

What is RefChem:590451?

RefChem:590451 is a chemical substance with the molecular formula C20H18BrNO2 and a molar mass of 384.27 g/mol. Its CAS registry number is 486993-62-8. The IUPAC name is (3aR,4S,9bS)-8-bromo-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

What is the CAS number of RefChem:590451?

The CAS registry number of RefChem:590451 is 486993-62-8.

What is the molecular formula and weight of RefChem:590451?

The molecular formula of RefChem:590451 is C20H18BrNO2 and its molar mass is 384.27 g/mol.

What is RefChem:590451 used for?

Known uses and roles of RefChem:590451 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is RefChem:590451 hazardous?

RefChem:590451 carries the GHS signal word "Warning". Main hazards: causes serious eye irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of RefChem:590451?

RefChem:590451 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 RefChem:590451?

Post a free request on CompoundList and suppliers of RefChem:590451 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of RefChem:590451?

Suppliers quote RefChem:590451 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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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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