5678-0019 Screening compound: 2-{4-[cyano(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl}-2-(4-hydroxy-3-methoxyphenyl)acetonitrile

5678-0019 Screening compound: 2-{4-[cyano(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl}-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
5678-0019 Screening compound: 2-{4-[cyano(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl}-2-(4-hydroxy-3-methoxyphenyl)acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 5678-0019
2-{4-[cyano(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl}-2-(4-hydroxy-3-methoxyphenyl)acetonitrile

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

5678-0019

Molecular Formula

C22H24N4O4 (C22 H24 N4 O4)

Compound Name

2-{4-[cyano(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl}-2-(4-hydroxy-3-methoxyphenyl)acetonitrile

IUPAC name

2-{4-[cyano(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl}-2-(4-hydroxy-3-methoxyphenyl)acetonitrile

SMILES

COc(cc(C(C#N)N(CC1)CCN1C(c(cc1)cc(OC)c1O)C#N)cc1)c1O

InChI

InChI=1S/C22H24N4O4/c1-29-21-11-15(3-5-19(21)27)17(13-23)25-7-9-26(10-8-25)18(14-24)16-4-6-20(28)22(12-16)30-2/h3-6,11-12,17-18,27-28H,7-10H2,1-2H3

InChI Key

TZPRQEXHNOBZHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02223214

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.404

Distribution Coefficient, logD

1.402

Water Solubility, LogSw

-1.77

Polar Surface Area

88.494

Acid Dissociation Constant (pKa)

9.65

Base Dissociation Constant (pKb)

1.73

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.40

5678-0019 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5678-0019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5678-0019?
Check Price and Availability of 5678-0019, 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 5678-0019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5678-0019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5678-0019
  • 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 5678-0019 available by request