L111-0021 Screening compound: 4-{[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

L111-0021 Screening compound: 4-{[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
L111-0021 Screening compound: 4-{[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound L111-0021
4-{[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-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

L111-0021

Molecular Formula

C17H12BrN3O3 (C17 H12 BrN3 O3)

Compound Name

4-{[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC name

4-{[3-(4-bromophenyl)-124-oxadiazol-5-yl]methyl}-34-dihydro-2H-14-benzoxazin-3-one

SMILES

O=C1N(Cc2nc(-c(cc3)ccc3Br)no2)c(cccc2)c2OC1

InChI

InChI=1S/C17H12BrN3O3/c18-12-7-5-11(6-8-12)17-19-15(24-20-17)9-21-13-3-1-2-4-14(13)23-10-16(21)22/h1-8H,9-10H2

InChI Key

XQEQQKRTVVPBDA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD11999005

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.2

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.877

Distribution Coefficient, logD

3.877

Water Solubility, LogSw

-4.25

Polar Surface Area

55.411

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

-6.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

L111-0021 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with L111-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L111-0021?
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What is the minimum amount of L111-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L111-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L111-0021
  • 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 L111-0021 available by request