C097-0121 Screening compound: 1,1-dibenzyl-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea

C097-0121 Screening compound: 1,1-dibenzyl-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea
C097-0121 Screening compound: 1,1-dibenzyl-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C097-0121
1,1-dibenzyl-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

C097-0121

Molecular Formula

C23H19F3N2O3 (C23 H19 F3 N2 O3)

Compound Name

1,1-dibenzyl-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea

IUPAC name

11-dibenzyl-3-[2-(trifluoromethyl)-2H-13-benzodioxol-2-yl]urea

SMILES

O=C(NC1(C(F)(F)F)Oc(cccc2)c2O1)N(Cc1ccccc1)Cc1ccccc1

InChI

InChI=1S/C23H19F3N2O3/c24-22(25,26)23(30-19-13-7-8-14-20(19)31-23)27-21(29)28(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,27,29)

InChI Key

UYUIQAJVRMBHPA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03620967

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.079

Distribution Coefficient, logD

4.982

Water Solubility, LogSw

-5.28

Polar Surface Area

40.090

Acid Dissociation Constant (pKa)

8.00

Base Dissociation Constant (pKb)

-5.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

C097-0121 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 C097-0121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C097-0121?
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What is the minimum amount of C097-0121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C097-0121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C097-0121
  • 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 C097-0121 available by request