8001-5628 Screening compound: 1-{4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl}-1,2,3,6-tetrahydropyridazine-3,6-dione

8001-5628 Screening compound: 1-{4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl}-1,2,3,6-tetrahydropyridazine-3,6-dione
8001-5628 Screening compound: 1-{4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl}-1,2,3,6-tetrahydropyridazine-3,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-5628
1-{4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl}-1,2,3,6-tetrahydropyridazine-3,6-dione

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

8001-5628

Molecular Formula

C10H10N2O5 (C10 H10 N2 O5)

Compound Name

1-{4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl}-1,2,3,6-tetrahydropyridazine-3,6-dione

IUPAC name

1-{4-oxo-68-dioxabicyclo[3.2.1]octan-2-yl}-1236-tetrahydropyridazine-36-dione

SMILES

O=C(C1)C(OC2)OC2C1N(C(C=C1)=O)NC1=O

InChI

InChI=1S/C10H10N2O5/c13-6-3-5(7-4-16-10(6)17-7)12-9(15)2-1-8(14)11-12/h1-2,5,7,10H,3-4H2,(H,11,14)

InChI Key

DGSIMEVNVKAFAF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00473027

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

238.2

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-1.536

Distribution Coefficient, logD

-2.021

Water Solubility, LogSw

-0.66

Polar Surface Area

73.043

Acid Dissociation Constant (pKa)

7.09

Base Dissociation Constant (pKb)

-0.81

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

8001-5628 in Drug Discovery

Included in Screening Libraries

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

Nucleoside Mimetics Library (2197 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 8001-5628 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-5628?
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What is the minimum amount of 8001-5628 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-5628
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-5628
  • 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 8001-5628 available by request