0668-0412 Screening compound: 4-bromo-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide

0668-0412 Screening compound: 4-bromo-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
0668-0412 Screening compound: 4-bromo-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0668-0412
4-bromo-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide

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

0668-0412

Molecular Formula

C20H15BrN2O4 (C20 H15 BrN2 O4)

Compound Name

4-bromo-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide

IUPAC name

4-bromo-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide

SMILES

Cc(cc1)ccc1Oc(cc1)ccc1NC(c(cc1)cc([N+]([O-])=O)c1Br)=O

InChI

InChI=1S/C20H15BrN2O4/c1-13-2-7-16(8-3-13)27-17-9-5-15(6-10-17)22-20(24)14-4-11-18(21)19(12-14)23(25)26/h2-12H,1H3,(H,22,24)

InChI Key

XSQCSZIMVNUQDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00355823

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.25

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.690

Distribution Coefficient, logD

5.679

Water Solubility, LogSw

-5.43

Polar Surface Area

63.158

Acid Dissociation Constant (pKa)

8.99

Base Dissociation Constant (pKb)

-3.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.00

0668-0412 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 0668-0412 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0668-0412?
Check Price and Availability of 0668-0412, 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 0668-0412 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0668-0412
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0668-0412
  • 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 0668-0412 available by request