8016-0748 Screening compound: ethyl 8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0~1,9~.0~2,7~]tetradec-12-ene-10-carboxylate

8016-0748 Screening compound: ethyl 8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0~1,9~.0~2,7~]tetradec-12-ene-10-carboxylate
8016-0748 Screening compound: ethyl 8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0~1,9~.0~2,7~]tetradec-12-ene-10-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0748
ethyl 8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0~1,9~.0~2,7~]tetradec-12-ene-10-carboxylate

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

8016-0748

Molecular Formula

C14H17NO5 (C14 H17 NO5)

Compound Name

ethyl 8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0~1,9~.0~2,7~]tetradec-12-ene-10-carboxylate

IUPAC name

ethyl 8-oxo-314-dioxa-7-azatetracyclo[9.2.1.0^{19}.0^{27}]tetradec-12-ene-10-carboxylate

SMILES

CCOC(C(C1C(N2C3OCCC2)=O)C2OC13C=C2)=O

InChI

InChI=1S/C14H17NO5/c1-2-18-12(17)9-8-4-5-14(20-8)10(9)11(16)15-6-3-7-19-13(14)15/h4-5,8-10,13H,2-3,6-7H2,1H3

InChI Key

DNPZPPHKBCNQCS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04041508

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

279.29

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.430

Distribution Coefficient, logD

0.430

Water Solubility, LogSw

-0.48

Polar Surface Area

53.995

Acid Dissociation Constant (pKa)

14.27

Base Dissociation Constant (pKb)

-4.77

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

71.43

8016-0748 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 8016-0748 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0748?
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What is the minimum amount of 8016-0748 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0748
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0748
  • 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 8016-0748 available by request