C097-0247 Screening compound: 1-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea

C097-0247 Screening compound: 1-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea
C097-0247 Screening compound: 1-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C097-0247
1-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-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

C097-0247

Molecular Formula

C13H14ClF3N2O4 (C13 H14 ClF3 N2 O4)

Compound Name

1-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea

IUPAC name

1-[5-chloro-2-(trifluoromethyl)-2H-13-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea

SMILES

CC(COC)NC(NC1(C(F)(F)F)Oc(cc(cc2)Cl)c2O1)=O

InChI

InChI=1S/C13H14ClF3N2O4/c1-7(6-21-2)18-11(20)19-13(12(15,16)17)22-9-4-3-8(14)5-10(9)23-13/h3-5,7H,6H2,1-2H3,(H2,18,19,20)

InChI Key

HZCHKJSROOTQJN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03620909

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.71

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.927

Distribution Coefficient, logD

2.694

Water Solubility, LogSw

-3.54

Polar Surface Area

57.092

Acid Dissociation Constant (pKa)

7.55

Base Dissociation Constant (pKb)

-1.99

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.20

C097-0247 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C097-0247 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C097-0247?
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What is the minimum amount of C097-0247 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C097-0247
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C097-0247
  • 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 C097-0247 available by request