D306-0253 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl]ethan-1-one

D306-0253 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl]ethan-1-one
D306-0253 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D306-0253
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl]ethan-1-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

D306-0253

Molecular Formula

C21H18N2O3S (C21 H18 N2 O3 S)

Compound Name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl]ethan-1-one

IUPAC name

1-(23-dihydro-14-benzodioxin-6-yl)-2-[(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl]ethan-1-one

SMILES

Cc1nc(-c2ccccc2)cc(SCC(c(cc2)cc3c2OCCO3)=O)n1

InChI

InChI=1S/C21H18N2O3S/c1-14-22-17(15-5-3-2-4-6-15)12-21(23-14)27-13-18(24)16-7-8-19-20(11-16)26-10-9-25-19/h2-8,11-12H,9-10,13H2,1H3

InChI Key

SJSMWFMOOUQNLK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10044484

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.798

Distribution Coefficient, logD

3.797

Water Solubility, LogSw

-4.03

Polar Surface Area

46.310

Acid Dissociation Constant (pKa)

17.13

Base Dissociation Constant (pKb)

4.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

D306-0253 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 D306-0253 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D306-0253?
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What is the minimum amount of D306-0253 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D306-0253
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D306-0253
  • 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 D306-0253 available by request