4513-0526 Screening compound: {6-[(4-chlorobenzoyloxy)methyl]pyridin-2-yl}methyl 4-chlorobenzoate

4513-0526 Screening compound: {6-[(4-chlorobenzoyloxy)methyl]pyridin-2-yl}methyl 4-chlorobenzoate
4513-0526 Screening compound: {6-[(4-chlorobenzoyloxy)methyl]pyridin-2-yl}methyl 4-chlorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4513-0526
{6-[(4-chlorobenzoyloxy)methyl]pyridin-2-yl}methyl 4-chlorobenzoate

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

4513-0526

Molecular Formula

C21H15Cl2NO4 (C21 H15 Cl2 NO4)

Compound Name

{6-[(4-chlorobenzoyloxy)methyl]pyridin-2-yl}methyl 4-chlorobenzoate

IUPAC name

{6-[(4-chlorobenzoyloxy)methyl]pyridin-2-yl}methyl 4-chlorobenzoate

SMILES

O=C(c(cc1)ccc1Cl)OCc1cccc(COC(c(cc2)ccc2Cl)=O)n1

InChI

InChI=1S/C21H15Cl2NO4/c22-16-8-4-14(5-9-16)20(25)27-12-18-2-1-3-19(24-18)13-28-21(26)15-6-10-17(23)11-7-15/h1-11H,12-13H2

InChI Key

OKSKSWJXXOZIKT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00356061

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.26

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.963

Distribution Coefficient, logD

5.963

Water Solubility, LogSw

-6.42

Polar Surface Area

51.560

Acid Dissociation Constant (pKa)

31.22

Base Dissociation Constant (pKb)

1.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

4513-0526 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 4513-0526 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4513-0526?
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What is the minimum amount of 4513-0526 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4513-0526
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4513-0526
  • 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 4513-0526 available by request