6594-0125 Screening compound: 1-[(4-methylphenyl)methyl]-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea

6594-0125 Screening compound: 1-[(4-methylphenyl)methyl]-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea
6594-0125 Screening compound: 1-[(4-methylphenyl)methyl]-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 6594-0125
1-[(4-methylphenyl)methyl]-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

6594-0125

Molecular Formula

C17H15F3N2O3 (C17 H15 F3 N2 O3)

Compound Name

1-[(4-methylphenyl)methyl]-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea

IUPAC name

1-[(4-methylphenyl)methyl]-3-[2-(trifluoromethyl)-2H-13-benzodioxol-2-yl]urea

SMILES

Cc1ccc(CNC(NC2(C(F)(F)F)Oc(cccc3)c3O2)=O)cc1

InChI

InChI=1S/C17H15F3N2O3/c1-11-6-8-12(9-7-11)10-21-15(23)22-17(16(18,19)20)24-13-4-2-3-5-14(13)25-17/h2-9H,10H2,1H3,(H2,21,22,23)

InChI Key

ASBJUHHDYKTMKH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04413659

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.31

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.608

Distribution Coefficient, logD

3.375

Water Solubility, LogSw

-3.77

Polar Surface Area

48.955

Acid Dissociation Constant (pKa)

7.55

Base Dissociation Constant (pKb)

-3.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

6594-0125 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6594-0125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6594-0125?
Check Price and Availability of 6594-0125, 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 6594-0125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6594-0125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6594-0125
  • 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 6594-0125 available by request