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Screening compounds

Emd-534085

Also known as EMD 534085, 1-(2-(dimethylamino)ethyl)-3-(((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl)urea, (-)-EMD-534085

CAS 858668-07-2Formula C25H31F3N4O2Molar mass 476.54 g/mol
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Emd-534085 chemical structure, C25H31F3N4O2, CAS 858668-07-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
858668-07-2
Formula
C25H31F3N4O2
Molar mass
476.54 g/mol
HS code
293499
Category
Screening compounds

What is Emd-534085?

Plain description, key identifiers and synonyms

Emd-534085 is a chemical substance with the molecular formula C25H31F3N4O2 and a molar mass of 476.54 g/mol. Its CAS registry number is 858668-07-2. The IUPAC name is 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
CAS number
858668-07-2 CAS number cross-checkedOther or deprecated CAS: 1035647-06-3
Molecular formula
C25H31F3N4O2
UNII
AL67QX8036
MDL number
MFCD22628820
InChIKey
MARIUIDCPUZLKZ-FUKQBSRTSA-N
InChI
InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
Canonical SMILES
CN(C)CCNC(=O)NCC1CCC2C(c3ccccc3)Nc3ccc(C(F)(F)F)cc3C2O1
Isomeric SMILES
CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](NC3=C([C@H]2O1)C=C(C=C3)C(F)(F)F)C4=CC=CC=C4

Synonyms

  • EMD 534085
  • 1-(2-(dimethylamino)ethyl)-3-(((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl)urea
  • (-)-EMD-534085
  • 1-(2-(Dimethylamino)ethyl)-3-(((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano(3,2-C)quinolin-2-yl)methyl)urea
  • Urea, N-(2-(dimethylamino)ethyl)-N'-(((2R,4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-5-phenyl-9-(trifluoromethyl)-2H-pyrano(3,2-C)quinolin-2-yl)methyl)-
  • 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea
  • 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
  • N-[2-(Dimethylamino)ethyl]-N'-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea

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
476.54 g/molcalc.
Exact mass
476.2399 Dacalc.
LogP (octanol/water)
4.57calc.
Topological polar surface area
65.63 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
6calc.
Heavy atoms
34calc.
Rings
4calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.48calc.
Formal charge
0calc.
Stereocentres
4calc.
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(C2Nc3ccccc3C3OCCCC23)cc1

c1ccc(C2Nc3ccccc3C3OCCCC23)cc1

4 rings, 20 atoms, the 5-Phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline ring system.

6 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.

Emd-534085 suppliers

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Emd-534085 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 Emd-534085 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 Emd-534085 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Emd-534085, based on the data on this page

What is Emd-534085?

Emd-534085 is a chemical substance with the molecular formula C25H31F3N4O2 and a molar mass of 476.54 g/mol. Its CAS registry number is 858668-07-2. The IUPAC name is 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea.

What is the CAS number of Emd-534085?

The CAS registry number of Emd-534085 is 858668-07-2. Other or deprecated CAS numbers: 1035647-06-3.

What is the molecular formula and weight of Emd-534085?

The molecular formula of Emd-534085 is C25H31F3N4O2 and its molar mass is 476.54 g/mol.

What is Emd-534085 used for?

Known uses and roles of Emd-534085 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Emd-534085 hazardous?

No GHS hazard classification for Emd-534085 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 Emd-534085?

Emd-534085 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 Emd-534085?

Post a free request on CompoundList and suppliers of Emd-534085 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Emd-534085?

Suppliers quote Emd-534085 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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