8013-5740 Screening compound: 3-chloro-6-{4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl}pyridazine

8013-5740 Screening compound: 3-chloro-6-{4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl}pyridazine
8013-5740 Screening compound: 3-chloro-6-{4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl}pyridazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5740
3-chloro-6-{4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl}pyridazine

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

8013-5740

Molecular Formula

C15H13ClF3N5O2 (C15 H13 ClF3 N5 O2)

Compound Name

3-chloro-6-{4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl}pyridazine

IUPAC name

3-chloro-6-{4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl}pyridazine

SMILES

[O-][N+](c(cc1)cc(C(F)(F)F)c1N(CC1)CCN1c(cc1)nnc1Cl)=O

InChI

InChI=1S/C15H13ClF3N5O2/c16-13-3-4-14(21-20-13)23-7-5-22(6-8-23)12-2-1-10(24(25)26)9-11(12)15(17,18)19/h1-4,9H,5-8H2

InChI Key

QQPLAJWCQZQQHN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766819

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.75

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.542

Distribution Coefficient, logD

3.542

Water Solubility, LogSw

-4.01

Polar Surface Area

61.105

Acid Dissociation Constant (pKa)

23.97

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

8013-5740 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8013-5740 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5740?
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What is the minimum amount of 8013-5740 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5740
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5740
  • 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 8013-5740 available by request