D313-0122 Screening compound: 2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}phenoxy)acetonitrile

D313-0122 Screening compound: 2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}phenoxy)acetonitrile
D313-0122 Screening compound: 2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}phenoxy)acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D313-0122
2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}phenoxy)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

D313-0122

Molecular Formula

C21H19NO4 (C21 H19 NO4)

Compound Name

2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}phenoxy)acetonitrile

IUPAC name

2-(4-{8-ethoxy-13-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}phenoxy)acetonitrile

SMILES

CCOC(c1c(C)oc(C)c11)=CC(c(cc2)ccc2OCC#N)=CC1=O

InChI

InChI=1S/C21H19NO4/c1-4-24-19-12-16(15-5-7-17(8-6-15)25-10-9-22)11-18(23)20-13(2)26-14(3)21(19)20/h5-8,11-12H,4,10H2,1-3H3

InChI Key

FSXOBVMQVVYNPR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14817936

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

349.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.540

Distribution Coefficient, logD

3.540

Water Solubility, LogSw

-3.64

Polar Surface Area

53.170

Acid Dissociation Constant (pKa)

24.95

Base Dissociation Constant (pKb)

-7.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D313-0122 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D313-0122 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D313-0122?
Check Price and Availability of D313-0122, 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 D313-0122 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D313-0122
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D313-0122
  • 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 D313-0122 available by request