C100-0068 Screening compound: 3-methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2,3-dimethoxybenzoate

C100-0068 Screening compound: 3-methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2,3-dimethoxybenzoate
C100-0068 Screening compound: 3-methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2,3-dimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C100-0068
3-methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2,3-dimethoxybenzoate

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

C100-0068

Molecular Formula

C25H22N2O4S (C25 H22 N2 O4 S)

Compound Name

3-methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 2,3-dimethoxybenzoate

IUPAC name

3-methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 23-dimethoxybenzoate

SMILES

Cc(c(Sc1ccccc1)c1OC(c(cccc2OC)c2OC)=O)nn1-c1ccccc1

InChI

InChI=1S/C25H22N2O4S/c1-17-23(32-19-13-8-5-9-14-19)24(27(26-17)18-11-6-4-7-12-18)31-25(28)20-15-10-16-21(29-2)22(20)30-3/h4-16H,1-3H3

InChI Key

LLQMGNCTALISLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04456684

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.149

Distribution Coefficient, logD

5.149

Water Solubility, LogSw

-5.18

Polar Surface Area

49.626

Acid Dissociation Constant (pKa)

32.10

Base Dissociation Constant (pKb)

-3.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

References: we are preparing a list of scientific research reports with C100-0068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C100-0068?
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What is the minimum amount of C100-0068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C100-0068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C100-0068
  • 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 C100-0068 available by request