8016-7994 Screening compound: 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethyl 3,4-dimethoxybenzoate

8016-7994 Screening compound: 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethyl 3,4-dimethoxybenzoate
8016-7994 Screening compound: 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethyl 3,4-dimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-7994
2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethyl 3,4-dimethoxybenzoate

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

8016-7994

Molecular Formula

C21H23ClF3N3O4 (C21 H23 ClF3 N3 O4)

Compound Name

2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethyl 3,4-dimethoxybenzoate

IUPAC name

2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethyl 34-dimethoxybenzoate

SMILES

COc(ccc(C(OCCN(CC1)CCN1c(ncc(C(F)(F)F)c1)c1Cl)=O)c1)c1OC

InChI

InChI=1S/C21H23ClF3N3O4/c1-30-17-4-3-14(11-18(17)31-2)20(29)32-10-9-27-5-7-28(8-6-27)19-16(22)12-15(13-26-19)21(23,24)25/h3-4,11-13H,5-10H2,1-2H3

InChI Key

MBTHHQXINZBKQQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05859291

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.88

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.071

Distribution Coefficient, logD

4.066

Water Solubility, LogSw

-4.44

Polar Surface Area

52.589

Acid Dissociation Constant (pKa)

24.58

Base Dissociation Constant (pKb)

5.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

8016-7994 in Drug Discovery

Included in Screening Libraries

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

Epigenetics Focused Set (26518 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-7994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-7994?
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What is the minimum amount of 8016-7994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-7994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-7994
  • 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 8016-7994 available by request