8017-5394 Screening compound: ethyl 2-methyl-4-[3-(trifluoromethyl)benzyl]-1H-pyrrole-3-carboxylate

8017-5394 Screening compound: ethyl 2-methyl-4-[3-(trifluoromethyl)benzyl]-1H-pyrrole-3-carboxylate
8017-5394 Screening compound: ethyl 2-methyl-4-[3-(trifluoromethyl)benzyl]-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5394
ethyl 2-methyl-4-[3-(trifluoromethyl)benzyl]-1H-pyrrole-3-carboxylate

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

8017-5394

Molecular Formula

C16H16F3NO2 (C16 H16 F3 NO2)

Compound Name

ethyl 2-methyl-4-[3-(trifluoromethyl)benzyl]-1H-pyrrole-3-carboxylate

IUPAC name

ethyl 2-methyl-4-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-3-carboxylate

SMILES

CCOC(c1c(C)[nH]cc1Cc1cccc(C(F)(F)F)c1)=O

InChI

InChI=1S/C16H16F3NO2/c1-3-22-15(21)14-10(2)20-9-12(14)7-11-5-4-6-13(8-11)16(17,18)19/h4-6,8-9,20H,3,7H2,1-2H3

InChI Key

XWWFHXGFEJTAEM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06017735

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.3

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.185

Distribution Coefficient, logD

4.185

Water Solubility, LogSw

-4.45

Polar Surface Area

31.453

Acid Dissociation Constant (pKa)

16.22

Base Dissociation Constant (pKb)

-4.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.25

8017-5394 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8017-5394 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5394?
Check Price and Availability of 8017-5394, 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 8017-5394 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5394
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5394
  • 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 8017-5394 available by request