4994-0425 Screening compound: 3-nitrobenzaldehyde 1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-1-(2-hydroxyethyl)hydrazone

4994-0425 Screening compound: 3-nitrobenzaldehyde 1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-1-(2-hydroxyethyl)hydrazone
4994-0425 Screening compound: 3-nitrobenzaldehyde 1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-1-(2-hydroxyethyl)hydrazone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4994-0425
3-nitrobenzaldehyde 1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-1-(2-hydroxyethyl)hydrazone

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

4994-0425

Molecular Formula

C16H14N4O5S (C16 H14 N4 O5 S)

Compound Name

3-nitrobenzaldehyde 1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-1-(2-hydroxyethyl)hydrazone

IUPAC name

3-[(2E)-1-(2-hydroxyethyl)-2-[(3-nitrophenyl)methylidene]hydrazin-1-yl]-1lambda62-benzothiazole-11-dione

SMILES

[O-][N+](c1cccc(/C=N/N(CCO)C(c2c3cccc2)=NS3(=O)=O)c1)=O

InChI

InChI=1S/C16H14N4O5S/c21-9-8-19(17-11-12-4-3-5-13(10-12)20(22)23)16-14-6-1-2-7-15(14)26(24,25)18-16/h1-7,10-11,21H,8-9H2

InChI Key

GQPOEWFSHWCQKI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03214958

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.38

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.268

Distribution Coefficient, logD

1.268

Water Solubility, LogSw

-2.36

Polar Surface Area

101.210

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

References: we are preparing a list of scientific research reports with 4994-0425 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4994-0425?
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What is the minimum amount of 4994-0425 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4994-0425
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4994-0425
  • 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 4994-0425 available by request