4917-0276 Screening compound: ethyl 2-(4-{[(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)imino]methyl}phenoxy)acetate

4917-0276 Screening compound: ethyl 2-(4-{[(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)imino]methyl}phenoxy)acetate
4917-0276 Screening compound: ethyl 2-(4-{[(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)imino]methyl}phenoxy)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4917-0276
ethyl 2-(4-{[(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)imino]methyl}phenoxy)acetate

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

4917-0276

Molecular Formula

C21H22N2O5 (C21 H22 N2 O5)

Compound Name

ethyl 2-(4-{[(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)imino]methyl}phenoxy)acetate

IUPAC name

ethyl 2-{4-[(E)-({35-dioxo-4-azatricyclo[5.2.2.0^{26}]undec-8-en-4-yl}imino)methyl]phenoxy}acetate

SMILES

CCOC(COc1ccc(/C=N/N(C(C2C(CC3)C=CC3C22)=O)C2=O)cc1)=O

InChI

InChI=1S/C21H22N2O5/c1-2-27-17(24)12-28-16-9-3-13(4-10-16)11-22-23-20(25)18-14-5-6-15(8-7-14)19(18)21(23)26/h3-6,9-11,14-15,18-19H,2,7-8,12H2,1H3

InChI Key

CBPALDDKEDMHFD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03648962

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.42

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.459

Distribution Coefficient, logD

1.459

Water Solubility, LogSw

-2.21

Polar Surface Area

67.677

Acid Dissociation Constant (pKa)

18.98

Base Dissociation Constant (pKb)

-5.13

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

42.90

4917-0276 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4917-0276 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4917-0276?
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What is the minimum amount of 4917-0276 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4917-0276
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4917-0276
  • 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 4917-0276 available by request