8013-2061 Screening compound: ethyl 4-{2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetamido}benzoate

8013-2061 Screening compound: ethyl 4-{2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetamido}benzoate
8013-2061 Screening compound: ethyl 4-{2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2061
ethyl 4-{2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetamido}benzoate

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

8013-2061

Molecular Formula

C19H16F3N3O3 (C19 H16 F3 N3 O3)

Compound Name

ethyl 4-{2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetamido}benzoate

IUPAC name

ethyl 4-{2-[2-(trifluoromethyl)-1H-13-benzodiazol-1-yl]acetamido}benzoate

SMILES

CCOC(c(cc1)ccc1NC(Cn1c(cccc2)c2nc1C(F)(F)F)=O)=O

InChI

InChI=1S/C19H16F3N3O3/c1-2-28-17(27)12-7-9-13(10-8-12)23-16(26)11-25-15-6-4-3-5-14(15)24-18(25)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,26)

InChI Key

BQPXORJJKQRZMQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03145670

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.35

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.600

Distribution Coefficient, logD

4.599

Water Solubility, LogSw

-4.29

Polar Surface Area

54.070

Acid Dissociation Constant (pKa)

10.54

Base Dissociation Constant (pKb)

-0.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

8013-2061 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8013-2061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2061?
Check Price and Availability of 8013-2061, 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 8013-2061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2061
  • 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 8013-2061 available by request