D037-0849 Screening compound: 7-(2-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 3,4,5-trimethoxybenzoate

D037-0849 Screening compound: 7-(2-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 3,4,5-trimethoxybenzoate
D037-0849 Screening compound: 7-(2-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 3,4,5-trimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D037-0849
7-(2-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 3,4,5-trimethoxybenzoate

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

D037-0849

Molecular Formula

C23H17ClO7S (C23 H17 ClO7 S)

Compound Name

7-(2-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 3,4,5-trimethoxybenzoate

IUPAC name

7-(2-chlorophenyl)-2-oxo-2H-13-benzoxathiol-5-yl 345-trimethoxybenzoate

SMILES

COc1cc(C(Oc(cc2S3)cc(-c(cccc4)c4Cl)c2OC3=O)=O)cc(OC)c1OC

InChI

InChI=1S/C23H17ClO7S/c1-27-17-8-12(9-18(28-2)21(17)29-3)22(25)30-13-10-15(14-6-4-5-7-16(14)24)20-19(11-13)32-23(26)31-20/h4-11H,1-3H3

InChI Key

WLMPVGSIPXZWAV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06645920

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.9

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.820

Distribution Coefficient, logD

4.820

Water Solubility, LogSw

-4.99

Polar Surface Area

65.079

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

D037-0849 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 D037-0849 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D037-0849?
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What is the minimum amount of D037-0849 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D037-0849
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D037-0849
  • 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 D037-0849 available by request