D037-0040 Screening compound: 2-oxo-7-phenyl-2H-1,3-benzoxathiol-5-yl 2-(4-nitrophenoxy)acetate

D037-0040 Screening compound: 2-oxo-7-phenyl-2H-1,3-benzoxathiol-5-yl 2-(4-nitrophenoxy)acetate
D037-0040 Screening compound: 2-oxo-7-phenyl-2H-1,3-benzoxathiol-5-yl 2-(4-nitrophenoxy)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound D037-0040
2-oxo-7-phenyl-2H-1,3-benzoxathiol-5-yl 2-(4-nitrophenoxy)acetate

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

D037-0040

Molecular Formula

C21H13NO7S (C21 H13 NO7 S)

Compound Name

2-oxo-7-phenyl-2H-1,3-benzoxathiol-5-yl 2-(4-nitrophenoxy)acetate

IUPAC name

2-oxo-7-phenyl-2H-13-benzoxathiol-5-yl 2-(4-nitrophenoxy)acetate

SMILES

[O-][N+](c(cc1)ccc1OCC(Oc(cc1-c2ccccc2)cc(S2)c1OC2=O)=O)=O

InChI

InChI=1S/C21H13NO7S/c23-19(12-27-15-8-6-14(7-9-15)22(25)26)28-16-10-17(13-4-2-1-3-5-13)20-18(11-16)30-21(24)29-20/h1-11H,12H2

InChI Key

JAUWBIIFCBVCAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06646883

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.4

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.451

Distribution Coefficient, logD

4.451

Water Solubility, LogSw

-4.54

Polar Surface Area

82.387

Acid Dissociation Constant (pKa)

23.27

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

D037-0040 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 D037-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D037-0040?
Check Price and Availability of D037-0040, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D037-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D037-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D037-0040
  • 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 D037-0040 available by request