5003-0094 Screening compound: N-(4-butoxyphenyl)-N-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide

5003-0094 Screening compound: N-(4-butoxyphenyl)-N-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide
5003-0094 Screening compound: N-(4-butoxyphenyl)-N-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5003-0094
N-(4-butoxyphenyl)-N-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide

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

5003-0094

Molecular Formula

C22H20ClNO4 (C22 H20 ClNO4)

Compound Name

N-(4-butoxyphenyl)-N-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide

IUPAC name

N-(4-butoxyphenyl)-N-(3-chloro-14-dioxo-14-dihydronaphthalen-2-yl)acetamide

SMILES

CCCCOc(cc1)ccc1N(C(C)=O)C(C(c(cccc1)c1C1=O)=O)=C1Cl

InChI

InChI=1S/C22H20ClNO4/c1-3-4-13-28-16-11-9-15(10-12-16)24(14(2)25)20-19(23)21(26)17-7-5-6-8-18(17)22(20)27/h5-12H,3-4,13H2,1-2H3

InChI Key

RMOHBEXMPHHEGI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710316

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.86

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.815

Distribution Coefficient, logD

4.815

Water Solubility, LogSw

-4.84

Polar Surface Area

49.398

Acid Dissociation Constant (pKa)

21.43

Base Dissociation Constant (pKb)

1.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

5003-0094 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 5003-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5003-0094?
Check Price and Availability of 5003-0094, 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 5003-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5003-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5003-0094
  • 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 5003-0094 available by request