000S-0523 Screening compound: 1-{4-[(2-cyanoethyl)(ethyl)amino]phenyl}eth-1-ene-1,2,2-tricarbonitrile

000S-0523 Screening compound: 1-{4-[(2-cyanoethyl)(ethyl)amino]phenyl}eth-1-ene-1,2,2-tricarbonitrile
000S-0523 Screening compound: 1-{4-[(2-cyanoethyl)(ethyl)amino]phenyl}eth-1-ene-1,2,2-tricarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 000S-0523
1-{4-[(2-cyanoethyl)(ethyl)amino]phenyl}eth-1-ene-1,2,2-tricarbonitrile

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

000S-0523

Molecular Formula

C16H13N5 (C16 H13 N5)

Compound Name

1-{4-[(2-cyanoethyl)(ethyl)amino]phenyl}eth-1-ene-1,2,2-tricarbonitrile

IUPAC name

1-{4-[(2-cyanoethyl)(ethyl)amino]phenyl}eth-1-ene-122-tricarbonitrile

SMILES

CCN(CCC#N)c(cc1)ccc1C(C#N)=C(C#N)C#N

InChI

InChI=1S/C16H13N5/c1-2-21(9-3-8-17)15-6-4-13(5-7-15)16(12-20)14(10-18)11-19/h4-7H,2-3,9H2,1H3

InChI Key

IJGKINWRCQCUSV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01838110

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

275.31

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.882

Distribution Coefficient, logD

1.882

Water Solubility, LogSw

-1.95

Polar Surface Area

71.889

Acid Dissociation Constant (pKa)

21.52

Base Dissociation Constant (pKb)

4.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with 000S-0523 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 000S-0523?
Check Price and Availability of 000S-0523, 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 000S-0523 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 000S-0523
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 000S-0523
  • 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 000S-0523 available by request