6025-5616 Screening compound: 2-{2-[(1E)-2-(1H-1,3-benzodiazol-2-yl)-2-cyanoeth-1-en-1-yl]phenoxy}acetic acid

6025-5616 Screening compound: 2-{2-[(1E)-2-(1H-1,3-benzodiazol-2-yl)-2-cyanoeth-1-en-1-yl]phenoxy}acetic acid
6025-5616 Screening compound: 2-{2-[(1E)-2-(1H-1,3-benzodiazol-2-yl)-2-cyanoeth-1-en-1-yl]phenoxy}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6025-5616
2-{2-[(1E)-2-(1H-1,3-benzodiazol-2-yl)-2-cyanoeth-1-en-1-yl]phenoxy}acetic acid

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

6025-5616

Molecular Formula

C18H13N3O3 (C18 H13 N3 O3)

Compound Name

2-{2-[(1E)-2-(1H-1,3-benzodiazol-2-yl)-2-cyanoeth-1-en-1-yl]phenoxy}acetic acid

IUPAC name

2-{2-[(1E)-2-(1H-13-benzodiazol-2-yl)-2-cyanoeth-1-en-1-yl]phenoxy}acetic acid

SMILES

N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cccc1)c1OCC(O)=O

InChI

InChI=1S/C18H13N3O3/c19-10-13(18-20-14-6-2-3-7-15(14)21-18)9-12-5-1-4-8-16(12)24-11-17(22)23/h1-9H,11H2,(H,20,21)(H,22,23)

InChI Key

GCFUPKXQYKBDFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01052010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

319.32

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.189

Distribution Coefficient, logD

-1.048

Water Solubility, LogSw

-3.46

Polar Surface Area

72.284

Acid Dissociation Constant (pKa)

3.16

Base Dissociation Constant (pKb)

1.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

6025-5616 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6025-5616 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6025-5616?
Check Price and Availability of 6025-5616, 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 6025-5616 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6025-5616
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6025-5616
  • 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 6025-5616 available by request