3141-0419 Screening compound: 1,3-diethyl 2-(4-bromophenyl)-6-hydroxy-6-methyl-4-(phenylamino)cyclohex-3-ene-1,3-dicarboxylate

3141-0419 Screening compound: 1,3-diethyl 2-(4-bromophenyl)-6-hydroxy-6-methyl-4-(phenylamino)cyclohex-3-ene-1,3-dicarboxylate
3141-0419 Screening compound: 1,3-diethyl 2-(4-bromophenyl)-6-hydroxy-6-methyl-4-(phenylamino)cyclohex-3-ene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3141-0419
1,3-diethyl 2-(4-bromophenyl)-6-hydroxy-6-methyl-4-(phenylamino)cyclohex-3-ene-1,3-dicarboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

3141-0419

Molecular Formula

C25H28BrNO5 (C25 H28 BrNO5)

Compound Name

1,3-diethyl 2-(4-bromophenyl)-6-hydroxy-6-methyl-4-(phenylamino)cyclohex-3-ene-1,3-dicarboxylate

IUPAC name

13-diethyl 2-(4-bromophenyl)-6-hydroxy-6-methyl-4-(phenylamino)cyclohex-3-ene-13-dicarboxylate

SMILES

CCOC(C(C(c(cc1)ccc1Br)C(C(OCC)=O)=C(C1)Nc2ccccc2)C1(C)O)=O

InChI

InChI=1S/C25H28BrNO5/c1-4-31-23(28)21-19(27-18-9-7-6-8-10-18)15-25(3,30)22(24(29)32-5-2)20(21)16-11-13-17(26)14-12-16/h6-14,20,22,27,30H,4-5,15H2,1-3H3

InChI Key

HWJSXQRKMJTQQU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01571642

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.277

Distribution Coefficient, logD

5.264

Water Solubility, LogSw

-5.17

Polar Surface Area

65.713

Acid Dissociation Constant (pKa)

8.93

Base Dissociation Constant (pKb)

3.99

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

36.00

3141-0419 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3141-0419 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3141-0419?
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What is the minimum amount of 3141-0419 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3141-0419
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3141-0419
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 3141-0419 available by request