C097-0216 Screening compound: 3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(2-methoxy-4-nitrophenyl)urea

C097-0216 Screening compound: 3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(2-methoxy-4-nitrophenyl)urea
C097-0216 Screening compound: 3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(2-methoxy-4-nitrophenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C097-0216
3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(2-methoxy-4-nitrophenyl)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

C097-0216

Molecular Formula

C16H11ClF3N3O6 (C16 H11 ClF3 N3 O6)

Compound Name

3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(2-methoxy-4-nitrophenyl)urea

IUPAC name

3-[5-chloro-2-(trifluoromethyl)-2H-13-benzodioxol-2-yl]-1-(2-methoxy-4-nitrophenyl)urea

SMILES

COc(cc(cc1)[N+]([O-])=O)c1NC(NC1(C(F)(F)F)Oc(cc(cc2)Cl)c2O1)=O

InChI

InChI=1S/C16H11ClF3N3O6/c1-27-12-7-9(23(25)26)3-4-10(12)21-14(24)22-16(15(18,19)20)28-11-5-2-8(17)6-13(11)29-16/h2-7H,1H3,(H2,21,22,24)/t16-/m0/s1

InChI Key

CJXKGAKWCUXQGB-INIZCTEOSA-N

MDL Number (MFCD)

MFCD04413683

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.73

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.589

Distribution Coefficient, logD

4.345

Water Solubility, LogSw

-5.02

Polar Surface Area

87.947

Acid Dissociation Constant (pKa)

7.52

Base Dissociation Constant (pKb)

-4.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.80

References: we are preparing a list of scientific research reports with C097-0216 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C097-0216?
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What is the minimum amount of C097-0216 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C097-0216
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C097-0216
  • 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 C097-0216 available by request