8013-0544 Screening compound: 3-{4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl}-2,3-dihydro-1,3-benzoxazol-2-one

8013-0544 Screening compound: 3-{4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl}-2,3-dihydro-1,3-benzoxazol-2-one
8013-0544 Screening compound: 3-{4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl}-2,3-dihydro-1,3-benzoxazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0544
3-{4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl}-2,3-dihydro-1,3-benzoxazol-2-one

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

8013-0544

Molecular Formula

C13H11NO5 (C13 H11 NO5)

Compound Name

3-{4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl}-2,3-dihydro-1,3-benzoxazol-2-one

IUPAC name

3-{4-oxo-68-dioxabicyclo[3.2.1]octan-2-yl}-23-dihydro-13-benzoxazol-2-one

SMILES

O=C1Oc(cccc2)c2N1C(CC1=O)C2OC1OC2

InChI

InChI=1S/C13H11NO5/c15-9-5-8(11-6-17-12(9)18-11)14-7-3-1-2-4-10(7)19-13(14)16/h1-4,8,11-12H,5-6H2

InChI Key

SDNPWXVGSFCVMZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408590

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

261.23

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.633

Distribution Coefficient, logD

0.633

Water Solubility, LogSw

-1.39

Polar Surface Area

52.612

Acid Dissociation Constant (pKa)

18.56

Base Dissociation Constant (pKb)

-1.78

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

38.46

8013-0544 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-0544 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-0544 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0544
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0544
  • 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 8013-0544 available by request