D037-0169 Screening compound: 7-(4-methoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-chloro-3-nitrobenzoate

D037-0169 Screening compound: 7-(4-methoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-chloro-3-nitrobenzoate
D037-0169 Screening compound: 7-(4-methoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-chloro-3-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D037-0169
7-(4-methoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-chloro-3-nitrobenzoate

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

D037-0169

Molecular Formula

C21H12ClNO7S (C21 H12 ClNO7 S)

Compound Name

7-(4-methoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-chloro-3-nitrobenzoate

IUPAC name

7-(4-methoxyphenyl)-2-oxo-2H-13-benzoxathiol-5-yl 4-chloro-3-nitrobenzoate

SMILES

COc(cc1)ccc1-c(cc(cc1S2)OC(c(cc3)cc([N+]([O-])=O)c3Cl)=O)c1OC2=O

InChI

InChI=1S/C21H12ClNO7S/c1-28-13-5-2-11(3-6-13)15-9-14(10-18-19(15)30-21(25)31-18)29-20(24)12-4-7-16(22)17(8-12)23(26)27/h2-10H,1H3

InChI Key

CYJFRJFTNIQZRV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06646396

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.85

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.003

Distribution Coefficient, logD

5.003

Water Solubility, LogSw

-5.22

Polar Surface Area

82.726

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

D037-0169 in Drug Discovery

Included in Screening Libraries

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with D037-0169 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D037-0169?
Check Price and Availability of D037-0169, 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 D037-0169 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D037-0169
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D037-0169
  • 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 D037-0169 available by request