C097-0259 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea

C097-0259 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea
C097-0259 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C097-0259
1-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[5-chloro-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

C097-0259

Molecular Formula

C17H12ClF3N2O5 (C17 H12 ClF3 N2 O5)

Compound Name

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

IUPAC name

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

SMILES

O=C(NCc(cc1)cc2c1OCO2)NC1(C(F)(F)F)Oc(cc(cc2)Cl)c2O1

InChI

InChI=1S/C17H12ClF3N2O5/c18-10-2-4-12-14(6-10)28-17(27-12,16(19,20)21)23-15(24)22-7-9-1-3-11-13(5-9)26-8-25-11/h1-6H,7-8H2,(H2,22,23,24)/t17-/m0/s1

InChI Key

APUAGOGAWXJHKN-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03620871

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.74

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.902

Distribution Coefficient, logD

3.571

Water Solubility, LogSw

-4.37

Polar Surface Area

66.070

Acid Dissociation Constant (pKa)

7.34

Base Dissociation Constant (pKb)

-2.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.50

References: we are preparing a list of scientific research reports with C097-0259 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C097-0259?
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What is the minimum amount of C097-0259 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C097-0259
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C097-0259
  • 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 C097-0259 available by request