0167-0009 Screening compound: 3,5-bis[(benzyloxy)carbonyl]-4-(1H-indol-3-yl)-4,5-dihydro-1,2-oxazol-2-ium-2-olate

0167-0009 Screening compound: 3,5-bis[(benzyloxy)carbonyl]-4-(1H-indol-3-yl)-4,5-dihydro-1,2-oxazol-2-ium-2-olate
0167-0009 Screening compound: 3,5-bis[(benzyloxy)carbonyl]-4-(1H-indol-3-yl)-4,5-dihydro-1,2-oxazol-2-ium-2-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0167-0009
3,5-bis[(benzyloxy)carbonyl]-4-(1H-indol-3-yl)-4,5-dihydro-1,2-oxazol-2-ium-2-olate

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

0167-0009

Molecular Formula

C27H22N2O6 (C27 H22 N2 O6)

Compound Name

3,5-bis[(benzyloxy)carbonyl]-4-(1H-indol-3-yl)-4,5-dihydro-1,2-oxazol-2-ium-2-olate

IUPAC name

35-bis[(benzyloxy)carbonyl]-4-(1H-indol-3-yl)-45-dihydro-12-oxazol-2-ium-2-olate

SMILES

[O-][N+](OC(C1c2c[nH]c3c2cccc3)C(OCc2ccccc2)=O)=C1C(OCc1ccccc1)=O

InChI

InChI=1S/C27H22N2O6/c30-26(33-16-18-9-3-1-4-10-18)24-23(21-15-28-22-14-8-7-13-20(21)22)25(35-29(24)32)27(31)34-17-19-11-5-2-6-12-19/h1-15,23,25,28H,16-17H2

InChI Key

SHWDCEJAWMZCSA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00327181

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.800

Distribution Coefficient, logD

4.800

Water Solubility, LogSw

-5.22

Polar Surface Area

84.293

Acid Dissociation Constant (pKa)

13.91

Base Dissociation Constant (pKb)

-3.35

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

14.80

0167-0009 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Human Transcription Factors Annotated Library (5098 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 0167-0009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0167-0009?
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What is the minimum amount of 0167-0009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0167-0009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0167-0009
  • 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 0167-0009 available by request