D037-0658 Screening compound: 7-(4-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 2,3-dihydro-1,4-benzodioxine-2-carboxylate

D037-0658 Screening compound: 7-(4-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
D037-0658 Screening compound: 7-(4-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 2,3-dihydro-1,4-benzodioxine-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D037-0658
7-(4-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 2,3-dihydro-1,4-benzodioxine-2-carboxylate

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

D037-0658

Molecular Formula

C22H13ClO6S (C22 H13 ClO6 S)

Compound Name

7-(4-chlorophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 2,3-dihydro-1,4-benzodioxine-2-carboxylate

IUPAC name

7-(4-chlorophenyl)-2-oxo-2H-13-benzoxathiol-5-yl 23-dihydro-14-benzodioxine-2-carboxylate

SMILES

O=C(C1Oc(cccc2)c2OC1)Oc(cc1S2)cc(-c(cc3)ccc3Cl)c1OC2=O

InChI

InChI=1S/C22H13ClO6S/c23-13-7-5-12(6-8-13)15-9-14(10-19-20(15)29-22(25)30-19)27-21(24)18-11-26-16-3-1-2-4-17(16)28-18/h1-10,18H,11H2/t18-/m0/s1

InChI Key

VNSGTZVWZFFQAK-SFHVURJKSA-N

MDL Number (MFCD)

MFCD06646276

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.86

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.522

Distribution Coefficient, logD

5.522

Water Solubility, LogSw

-5.97

Polar Surface Area

57.538

Acid Dissociation Constant (pKa)

20.67

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.10

D037-0658 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D037-0658 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D037-0658?
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What is the minimum amount of D037-0658 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D037-0658
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D037-0658
  • 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 D037-0658 available by request