8016-3825 Screening compound: 3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolan-2-one

8016-3825 Screening compound: 3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolan-2-one
8016-3825 Screening compound: 3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-3825
3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolan-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

8016-3825

Molecular Formula

C25H23NO7 (C25 H23 NO7)

Compound Name

3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolan-2-one

IUPAC name

3-[(2H-13-benzodioxol-5-yl)methyl]-4-hydroxy-45-bis(4-methoxyphenyl)-13-oxazolidin-2-one

SMILES

COc1ccc(C(C(c(cc2)ccc2OC)(N2Cc(cc3)cc4c3OCO4)O)OC2=O)cc1

InChI

InChI=1S/C25H23NO7/c1-29-19-8-4-17(5-9-19)23-25(28,18-6-10-20(30-2)11-7-18)26(24(27)33-23)14-16-3-12-21-22(13-16)32-15-31-21/h3-13,23,28H,14-15H2,1-2H3

InChI Key

HMJFZFRRRYKMCS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05855942

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.702

Distribution Coefficient, logD

4.702

Water Solubility, LogSw

-4.40

Polar Surface Area

72.124

Acid Dissociation Constant (pKa)

14.50

Base Dissociation Constant (pKb)

-6.72

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.00

8016-3825 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 8016-3825 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-3825?
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What is the minimum amount of 8016-3825 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-3825
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-3825
  • 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 8016-3825 available by request