K781-6799 Screening compound: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-(3,5-difluorophenyl)-3-nitrobenzamide

K781-6799 Screening compound: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-(3,5-difluorophenyl)-3-nitrobenzamide
K781-6799 Screening compound: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-(3,5-difluorophenyl)-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-6799
4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-(3,5-difluorophenyl)-3-nitrobenzamide

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

K781-6799

Molecular Formula

C21H15F2N3O5 (C21 H15 F2 N3 O5)

Compound Name

4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-(3,5-difluorophenyl)-3-nitrobenzamide

IUPAC name

4-{[(2H-13-benzodioxol-5-yl)methyl]amino}-N-(35-difluorophenyl)-3-nitrobenzamide

SMILES

[O-][N+](c(cc(cc1)C(Nc2cc(F)cc(F)c2)=O)c1NCc(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C21H15F2N3O5/c22-14-7-15(23)9-16(8-14)25-21(27)13-2-3-17(18(6-13)26(28)29)24-10-12-1-4-19-20(5-12)31-11-30-19/h1-9,24H,10-11H2,(H,25,27)

InChI Key

ICSFHPVUWBWZPC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02937855

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.591

Distribution Coefficient, logD

3.284

Water Solubility, LogSw

-4.59

Polar Surface Area

83.062

Acid Dissociation Constant (pKa)

6.11

Base Dissociation Constant (pKb)

-2.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.52

K781-6799 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K781-6799 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-6799?
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What is the minimum amount of K781-6799 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-6799
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-6799
  • 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 K781-6799 available by request