C181-0811 Screening compound: ethyl 4-[4-(oxolane-2-amido)benzamido]benzoate

C181-0811 Screening compound: ethyl 4-[4-(oxolane-2-amido)benzamido]benzoate
C181-0811 Screening compound: ethyl 4-[4-(oxolane-2-amido)benzamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C181-0811
ethyl 4-[4-(oxolane-2-amido)benzamido]benzoate

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

C181-0811

Molecular Formula

C21H22N2O5 (C21 H22 N2 O5)

Compound Name

ethyl 4-[4-(oxolane-2-amido)benzamido]benzoate

IUPAC name

ethyl 4-[4-(oxolane-2-amido)benzamido]benzoate

SMILES

CCOC(c(cc1)ccc1NC(c(cc1)ccc1NC(C1OCCC1)=O)=O)=O

InChI

InChI=1S/C21H22N2O5/c1-2-27-21(26)15-7-11-16(12-8-15)22-19(24)14-5-9-17(10-6-14)23-20(25)18-4-3-13-28-18/h5-12,18H,2-4,13H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1

InChI Key

IXROMTMTZUKCAQ-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14724173

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.946

Distribution Coefficient, logD

2.941

Water Solubility, LogSw

-3.28

Polar Surface Area

75.586

Acid Dissociation Constant (pKa)

9.32

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C181-0811 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C181-0811 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C181-0811?
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What is the minimum amount of C181-0811 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C181-0811
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C181-0811
  • 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 C181-0811 available by request