C097-0391 Screening compound: 1-[5,6-dichloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-3-(2-methylpropyl)urea

C097-0391 Screening compound: 1-[5,6-dichloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-3-(2-methylpropyl)urea
C097-0391 Screening compound: 1-[5,6-dichloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-3-(2-methylpropyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C097-0391
1-[5,6-dichloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-3-(2-methylpropyl)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

C097-0391

Molecular Formula

C13H13Cl2F3N2O3 (C13 H13 Cl2 F3 N2 O3)

Compound Name

1-[5,6-dichloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-3-(2-methylpropyl)urea

IUPAC name

1-[56-dichloro-2-(trifluoromethyl)-2H-13-benzodioxol-2-yl]-3-(2-methylpropyl)urea

SMILES

CC(C)CNC(NC(C(F)(F)F)(Oc1c2)Oc1cc(Cl)c2Cl)=O

InChI

InChI=1S/C13H13Cl2F3N2O3/c1-6(2)5-19-11(21)20-13(12(16,17)18)22-9-3-7(14)8(15)4-10(9)23-13/h3-4,6H,5H2,1-2H3,(H2,19,20,21)

InChI Key

IBHDKHCDYYQYMN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04413739

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.16

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

4.321

Distribution Coefficient, logD

3.695

Water Solubility, LogSw

-4.54

Polar Surface Area

49.227

Acid Dissociation Constant (pKa)

6.89

Base Dissociation Constant (pKb)

-1.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

References: we are preparing a list of scientific research reports with C097-0391 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C097-0391?
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What is the minimum amount of C097-0391 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C097-0391
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C097-0391
  • 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 C097-0391 available by request