8012-9901 Screening compound: 2-{4-[(3-bromophenyl)methoxy]phenyl}-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole

8012-9901 Screening compound: 2-{4-[(3-bromophenyl)methoxy]phenyl}-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
8012-9901 Screening compound: 2-{4-[(3-bromophenyl)methoxy]phenyl}-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9901
2-{4-[(3-bromophenyl)methoxy]phenyl}-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole

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

8012-9901

Molecular Formula

C23H19BrN2O3 (C23 H19 BrN2 O3)

Compound Name

2-{4-[(3-bromophenyl)methoxy]phenyl}-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole

IUPAC name

2-{4-[(3-bromophenyl)methoxy]phenyl}-5-[(3-methylphenoxy)methyl]-134-oxadiazole

SMILES

Cc1cccc(OCc2nnc(-c(cc3)ccc3OCc3cccc(Br)c3)o2)c1

InChI

InChI=1S/C23H19BrN2O3/c1-16-4-2-7-21(12-16)28-15-22-25-26-23(29-22)18-8-10-20(11-9-18)27-14-17-5-3-6-19(24)13-17/h2-13H,14-15H2,1H3

InChI Key

UXMQBDPMMGDSEW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.819

Distribution Coefficient, logD

5.819

Water Solubility, LogSw

-5.67

Polar Surface Area

44.875

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-5.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

8012-9901 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-9901 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9901?
Check Price and Availability of 8012-9901, 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 8012-9901 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9901
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9901
  • 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 8012-9901 available by request