4554-5121 Screening compound: ethyl 6-bromo-2-tert-butyl-5-[(2-chloro-4-fluorophenyl)methoxy]-1-benzofuran-3-carboxylate

4554-5121 Screening compound: ethyl 6-bromo-2-tert-butyl-5-[(2-chloro-4-fluorophenyl)methoxy]-1-benzofuran-3-carboxylate
4554-5121 Screening compound: ethyl 6-bromo-2-tert-butyl-5-[(2-chloro-4-fluorophenyl)methoxy]-1-benzofuran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4554-5121
ethyl 6-bromo-2-tert-butyl-5-[(2-chloro-4-fluorophenyl)methoxy]-1-benzofuran-3-carboxylate

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

4554-5121

Molecular Formula

C22H21BrClFO4 (C22 H21 BrClFO4)

Compound Name

ethyl 6-bromo-2-tert-butyl-5-[(2-chloro-4-fluorophenyl)methoxy]-1-benzofuran-3-carboxylate

IUPAC name

ethyl 6-bromo-2-tert-butyl-5-[(2-chloro-4-fluorophenyl)methoxy]-1-benzofuran-3-carboxylate

SMILES

CCOC(c(c1c2)c(C(C)(C)C)oc1cc(Br)c2OCc(ccc(F)c1)c1Cl)=O

InChI

InChI=1S/C22H21BrClFO4/c1-5-27-21(26)19-14-9-18(28-11-12-6-7-13(25)8-16(12)24)15(23)10-17(14)29-20(19)22(2,3)4/h6-10H,5,11H2,1-4H3

InChI Key

VPRNYNAEAROOFQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03295377

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.76

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.238

Distribution Coefficient, logD

7.238

Water Solubility, LogSw

-6.69

Polar Surface Area

36.832

Acid Dissociation Constant (pKa)

28.57

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

4554-5121 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4554-5121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4554-5121?
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What is the minimum amount of 4554-5121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4554-5121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4554-5121
  • 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 4554-5121 available by request