C097-0053 Screening compound: 1-(4-fluoro-2-nitrophenyl)-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea

C097-0053 Screening compound: 1-(4-fluoro-2-nitrophenyl)-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea
C097-0053 Screening compound: 1-(4-fluoro-2-nitrophenyl)-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C097-0053
1-(4-fluoro-2-nitrophenyl)-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea

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

C097-0053

Molecular Formula

C15H9F4N3O5 (C15 H9 F4 N3 O5)

Compound Name

1-(4-fluoro-2-nitrophenyl)-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea

IUPAC name

1-(4-fluoro-2-nitrophenyl)-3-[2-(trifluoromethyl)-2H-13-benzodioxol-2-yl]urea

SMILES

[O-][N+](c(cc(cc1)F)c1NC(NC1(C(F)(F)F)Oc(cccc2)c2O1)=O)=O

InChI

InChI=1S/C15H9F4N3O5/c16-8-5-6-9(10(7-8)22(24)25)20-13(23)21-15(14(17,18)19)26-11-3-1-2-4-12(11)27-15/h1-7H,(H2,20,21,23)

InChI Key

BSLKWHFZJARWPO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03620822

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.25

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.908

Distribution Coefficient, logD

2.478

Water Solubility, LogSw

-4.19

Polar Surface Area

80.016

Acid Dissociation Constant (pKa)

5.99

Base Dissociation Constant (pKb)

-6.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

C097-0053 in Drug Discovery

Included in Screening Libraries

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C097-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C097-0053?
Check Price and Availability of C097-0053, 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 C097-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C097-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C097-0053
  • 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 C097-0053 available by request