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Screening compounds

Mrs1097

Also known as 3,5-diethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate, 3,5-diethyl 2-methyl-6-phenyl-4-((E)-2-phenylethenyl)-1,4-dihydropyridine-3,5-dicarboxylate, MRS 1097

CAS 185259-16-9Formula C26H27NO4Molar mass 417.51 g/mol
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Mrs1097 chemical structure, C26H27NO4, CAS 185259-16-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
185259-16-9
Formula
C26H27NO4
Molar mass
417.51 g/mol
HS code
293339
Category
Screening compounds

What is Mrs1097?

Plain description, key identifiers and synonyms

Mrs1097 is a chemical substance with the molecular formula C26H27NO4 and a molar mass of 417.51 g/mol. Its CAS registry number is 185259-16-9. The IUPAC name is diethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
diethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CAS number
185259-16-9
Molecular formula
C26H27NO4
InChIKey
XCXCNPNUEPMYRS-WUKNDPDISA-N
InChI
InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21,27H,4-5H2,1-3H3/b17-16+
Canonical SMILES
CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1C=Cc1ccccc1
Isomeric SMILES
CCOC(=O)C1=C(NC(=C(C1/C=C/C2=CC=CC=C2)C(=O)OCC)C3=CC=CC=C3)C

Synonyms

  • 3,5-diethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
  • 3,5-diethyl 2-methyl-6-phenyl-4-((E)-2-phenylethenyl)-1,4-dihydropyridine-3,5-dicarboxylate
  • MRS 1097
  • Diethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
  • 3,5-diethyl-2-methyl-6-phenyl-4-(2-phenylvinyl)-1,4-dihydropyridine-3,5-dicarboxylate

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
417.51 g/molcalc.
Exact mass
417.194 Dacalc.
LogP (octanol/water)
4.73calc.
Topological polar surface area
64.63 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
7calc.
Heavy atoms
31calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.23calc.
Formal charge
0calc.
Stereocentres
1calc.
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, C1=CC(C=Cc2ccccc2)C=C(c2ccccc2)N1

C1=CC(C=Cc2ccccc2)C=C(c2ccccc2)N1

3 rings, 20 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.

Mrs1097 suppliers

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Mrs1097 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

Pharmacological actions

  • Purinergic P1 Receptor Antagonists

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 Mrs1097 is traded under.

HS 2933.39Indicative HS code

Heterocyclic compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure…

World exports in 2024
$9.16B
−17.9% vs 2023, imports $10.6B
2019 to 2024
Top exporters
  1. China21.5%
  2. India * partner reported12.3%
  3. Ireland11.6%
Top importers
  1. Germany14.2%
  2. United States12.8%
  3. Brazil10.1%

* Partner reported figures, a lower bound.

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

The HS code shown for Mrs1097 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Mrs1097, based on the data on this page

What is Mrs1097?

Mrs1097 is a chemical substance with the molecular formula C26H27NO4 and a molar mass of 417.51 g/mol. Its CAS registry number is 185259-16-9. The IUPAC name is diethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the CAS number of Mrs1097?

The CAS registry number of Mrs1097 is 185259-16-9.

What is the molecular formula and weight of Mrs1097?

The molecular formula of Mrs1097 is C26H27NO4 and its molar mass is 417.51 g/mol.

What is Mrs1097 used for?

Known uses and roles of Mrs1097 include building blocks in research and laboratory, screening compounds in research and laboratory and purinergic p1 receptor antagonists.

Is Mrs1097 hazardous?

No GHS hazard classification for Mrs1097 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 Mrs1097?

Mrs1097 is usually classified under HS code 293339 (Compounds containing an unfused pyridine ring (whether or not hydrogenated) in the…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Mrs1097?

Post a free request on CompoundList and suppliers of Mrs1097 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Mrs1097?

Suppliers quote Mrs1097 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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