8013-0790 Screening compound: 3-(1,1,2,2,2-pentafluoroethyl)-6-piperazino[1,2,4]triazolo[3,4-a]phthalazine

8013-0790 Screening compound: 3-(1,1,2,2,2-pentafluoroethyl)-6-piperazino[1,2,4]triazolo[3,4-a]phthalazine
8013-0790 Screening compound: 3-(1,1,2,2,2-pentafluoroethyl)-6-piperazino[1,2,4]triazolo[3,4-a]phthalazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0790
3-(1,1,2,2,2-pentafluoroethyl)-6-piperazino[1,2,4]triazolo[3,4-a]phthalazine

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

8013-0790

Molecular Formula

C15H13F5N6 (C15 H13 F5 N6)

Compound Name

3-(1,1,2,2,2-pentafluoroethyl)-6-piperazino[1,2,4]triazolo[3,4-a]phthalazine

IUPAC name

1-[3-(11222-pentafluoroethyl)-[124]triazolo[34-a]phthalazin-6-yl]piperazine

SMILES

FC(C(F)(F)F)(c1nnc(c2c3cccc2)n1nc3N1CCNCC1)F

InChI

InChI=1S/C15H13F5N6/c16-14(17,15(18,19)20)13-23-22-11-9-3-1-2-4-10(9)12(24-26(11)13)25-7-5-21-6-8-25/h1-4,21H,5-8H2

InChI Key

IQAANPKCWBCMTP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408786

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.3

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.468

Distribution Coefficient, logD

1.282

Water Solubility, LogSw

-2.54

Polar Surface Area

48.290

Acid Dissociation Constant (pKa)

23.04

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

8013-0790 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 8013-0790 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0790?
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What is the minimum amount of 8013-0790 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0790
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0790
  • 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 8013-0790 available by request