L111-0345 Screening compound: 4-{[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

L111-0345 Screening compound: 4-{[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
L111-0345 Screening compound: 4-{[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound L111-0345
4-{[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(ethanesulfonyl)-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

L111-0345

Molecular Formula

C19H16BrN3O5S (C19 H16 BrN3 O5 S)

Compound Name

4-{[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC name

4-{[3-(4-bromophenyl)-124-oxadiazol-5-yl]methyl}-6-(ethanesulfonyl)-34-dihydro-2H-14-benzoxazin-3-one

SMILES

CCS(c(cc1)cc(N2Cc3nc(-c(cc4)ccc4Br)no3)c1OCC2=O)(=O)=O

InChI

InChI=1S/C19H16BrN3O5S/c1-2-29(25,26)14-7-8-16-15(9-14)23(18(24)11-27-16)10-17-21-19(22-28-17)12-3-5-13(20)6-4-12/h3-9H,2,10-11H2,1H3

InChI Key

ZKLPHTYXWGPJMH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27232875

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.32

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.345

Distribution Coefficient, logD

3.345

Water Solubility, LogSw

-3.85

Polar Surface Area

84.448

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

-6.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

L111-0345 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with L111-0345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L111-0345?
Check Price and Availability of L111-0345, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of L111-0345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L111-0345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L111-0345
  • 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 L111-0345 available by request