8015-8907 Screening compound: 1-ethyl-3-(2-furyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

8015-8907 Screening compound: 1-ethyl-3-(2-furyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
8015-8907 Screening compound: 1-ethyl-3-(2-furyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-8907
1-ethyl-3-(2-furyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-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

8015-8907

Molecular Formula

C16H14N4O3 (C16 H14 N4 O3)

Compound Name

1-ethyl-3-(2-furyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

IUPAC name

1-ethyl-3-(furan-2-yl)-6-imino-8-methyl-27-dioxabicyclo[3.2.1]octane-445-tricarbonitrile

SMILES

CCC(C(C)C1(C2(C#N)C#N)C#N)(OC1=N)OC2c1ccco1

InChI

InChI=1S/C16H14N4O3/c1-3-16-10(2)15(9-19,13(20)23-16)14(7-17,8-18)12(22-16)11-5-4-6-21-11/h4-6,10,12,20H,3H2,1-2H3

InChI Key

DGFXDEYTTYOKTA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03684312

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.919

Distribution Coefficient, logD

1.919

Water Solubility, LogSw

-2.08

Polar Surface Area

93.579

Acid Dissociation Constant (pKa)

16.14

Base Dissociation Constant (pKb)

4.18

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

50.00

8015-8907 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8015-8907 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-8907?
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What is the minimum amount of 8015-8907 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-8907
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-8907
  • 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 8015-8907 available by request