8013-2790 Screening compound: 5,7-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-one

8013-2790 Screening compound: 5,7-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-one
8013-2790 Screening compound: 5,7-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2790
5,7-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-one

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

8013-2790

Molecular Formula

C17H21F3O3 (C17 H21 F3 O3)

Compound Name

5,7-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-one

IUPAC name

57-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-23-dihydro-1-benzofuran-2-one

SMILES

CC(C)(C)c(cc1C(C)(C)C)cc(C2(C(F)(F)F)O)c1OC2=O

InChI

InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3

InChI Key

RVNOANDLZIIFHB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03764148

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.35

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.103

Distribution Coefficient, logD

5.103

Water Solubility, LogSw

-4.79

Polar Surface Area

36.103

Acid Dissociation Constant (pKa)

11.30

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.80

8013-2790 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with 8013-2790 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2790?
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What is the minimum amount of 8013-2790 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2790
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2790
  • 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 8013-2790 available by request