C691-0001 Screening compound: ethyl 1-(2-{[2-(2-methoxyphenoxy)acetyl]oxy}ethyl)-5-[2-(2-methoxyphenoxy)acetamido]-1H-pyrazole-4-carboxylate

C691-0001 Screening compound: ethyl 1-(2-{[2-(2-methoxyphenoxy)acetyl]oxy}ethyl)-5-[2-(2-methoxyphenoxy)acetamido]-1H-pyrazole-4-carboxylate
C691-0001 Screening compound: ethyl 1-(2-{[2-(2-methoxyphenoxy)acetyl]oxy}ethyl)-5-[2-(2-methoxyphenoxy)acetamido]-1H-pyrazole-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C691-0001
ethyl 1-(2-{[2-(2-methoxyphenoxy)acetyl]oxy}ethyl)-5-[2-(2-methoxyphenoxy)acetamido]-1H-pyrazole-4-carboxylate

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

C691-0001

Molecular Formula

C26H29N3O9 (C26 H29 N3 O9)

Compound Name

ethyl 1-(2-{[2-(2-methoxyphenoxy)acetyl]oxy}ethyl)-5-[2-(2-methoxyphenoxy)acetamido]-1H-pyrazole-4-carboxylate

IUPAC name

ethyl 1-(2-{[2-(2-methoxyphenoxy)acetyl]oxy}ethyl)-5-[2-(2-methoxyphenoxy)acetamido]-1H-pyrazole-4-carboxylate

SMILES

CCOC(c1c(NC(COc(cccc2)c2OC)=O)n(CCOC(COc(cccc2)c2OC)=O)nc1)=O

InChI

InChI=1S/C26H29N3O9/c1-4-35-26(32)18-15-27-29(13-14-36-24(31)17-38-22-12-8-6-10-20(22)34-3)25(18)28-23(30)16-37-21-11-7-5-9-19(21)33-2/h5-12,15H,4,13-14,16-17H2,1-3H3,(H,28,30)

InChI Key

KPOBPKWVXQAVGX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.53

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

2.592

Distribution Coefficient, logD

2.517

Water Solubility, LogSw

-3.03

Polar Surface Area

108.334

Acid Dissociation Constant (pKa)

8.12

Base Dissociation Constant (pKb)

-2.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

C691-0001 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 C691-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C691-0001?
Check Price and Availability of C691-0001, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C691-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C691-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C691-0001
  • 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 C691-0001 available by request