8009-1163 Screening compound: 2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino}ethyl 3,4-dimethoxybenzoate

8009-1163 Screening compound: 2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino}ethyl 3,4-dimethoxybenzoate
8009-1163 Screening compound: 2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino}ethyl 3,4-dimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-1163
2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino}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

8009-1163

Molecular Formula

C22H24F3N3O6 (C22 H24 F3 N3 O6)

Compound Name

2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino}ethyl 3,4-dimethoxybenzoate

IUPAC name

2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl 34-dimethoxybenzoate

SMILES

COc(ccc(C(OCCN(CC1)CCN1c(ccc(C(F)(F)F)c1)c1[N+]([O-])=O)=O)c1)c1OC

InChI

InChI=1S/C22H24F3N3O6/c1-32-19-6-3-15(13-20(19)33-2)21(29)34-12-11-26-7-9-27(10-8-26)17-5-4-16(22(23,24)25)14-18(17)28(30)31/h3-6,13-14H,7-12H2,1-2H3

InChI Key

NIVKGNPVLMJYNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01420739

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.968

Distribution Coefficient, logD

3.957

Water Solubility, LogSw

-4.28

Polar Surface Area

76.298

Acid Dissociation Constant (pKa)

28.28

Base Dissociation Constant (pKb)

5.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.91

8009-1163 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8009-1163 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-1163?
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What is the minimum amount of 8009-1163 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-1163
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-1163
  • 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 8009-1163 available by request