3296-0057 Screening compound: ethyl (E)-2-cyano-3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl]-3-hydroxy-2-propenoate

3296-0057 Screening compound: ethyl (E)-2-cyano-3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl]-3-hydroxy-2-propenoate
3296-0057 Screening compound: ethyl (E)-2-cyano-3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl]-3-hydroxy-2-propenoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3296-0057
ethyl (E)-2-cyano-3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl]-3-hydroxy-2-propenoate

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

3296-0057

Molecular Formula

C21H18N2O5 (C21 H18 N2 O5)

Compound Name

ethyl (E)-2-cyano-3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl]-3-hydroxy-2-propenoate

IUPAC name

ethyl (2E)-2-cyano-3-(4-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}phenyl)-3-hydroxyprop-2-enoate

SMILES

CCOC(/C(/C#N)=C(\c(cc1)ccc1N(C(C1C2C3C=CC1C3)=O)C2=O)/O)=O

InChI

InChI=1S/C21H18N2O5/c1-2-28-21(27)15(10-22)18(24)11-5-7-14(8-6-11)23-19(25)16-12-3-4-13(9-12)17(16)20(23)26/h3-8,12-13,16-17,24H,2,9H2,1H3

InChI Key

ZUUWZTOCWKSJGN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14708463

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.522

Distribution Coefficient, logD

0.109

Water Solubility, LogSw

-2.08

Polar Surface Area

84.085

Acid Dissociation Constant (pKa)

6.00

Base Dissociation Constant (pKb)

-6.41

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 3296-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3296-0057?
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What is the minimum amount of 3296-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3296-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3296-0057
  • 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 3296-0057 available by request