4896-0999 Screening compound: 4-[(E)-({2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}imino)methyl]-2,6-dimethoxyphenol

4896-0999 Screening compound: 4-[(E)-({2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}imino)methyl]-2,6-dimethoxyphenol
4896-0999 Screening compound: 4-[(E)-({2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}imino)methyl]-2,6-dimethoxyphenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-0999
4-[(E)-({2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}imino)methyl]-2,6-dimethoxyphenol

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

4896-0999

Molecular Formula

C20H21N3O3S (C20 H21 N3 O3 S)

Compound Name

4-[(E)-({2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}imino)methyl]-2,6-dimethoxyphenol

IUPAC name

4-[(E)-({2-[(35-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}imino)methyl]-26-dimethoxyphenol

SMILES

Cc([nH]nc1C)c1Sc(cccc1)c1/N=C/c(cc1OC)cc(OC)c1O

InChI

InChI=1S/C20H21N3O3S/c1-12-20(13(2)23-22-12)27-18-8-6-5-7-15(18)21-11-14-9-16(25-3)19(24)17(10-14)26-4/h5-11,24H,1-4H3,(H,22,23)

InChI Key

NIRCLXFCGTWVIB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04230071

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.284

Distribution Coefficient, logD

3.249

Water Solubility, LogSw

-3.54

Polar Surface Area

62.052

Acid Dissociation Constant (pKa)

9.24

Base Dissociation Constant (pKb)

6.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

4896-0999 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4896-0999 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-0999?
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What is the minimum amount of 4896-0999 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-0999
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-0999
  • 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 4896-0999 available by request