E881-0191 Screening compound: 8-benzoyl-N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

E881-0191 Screening compound: 8-benzoyl-N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
E881-0191 Screening compound: 8-benzoyl-N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound E881-0191
8-benzoyl-N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

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

E881-0191

Molecular Formula

C29H29N5O3 (C29 H29 N5 O3)

Compound Name

8-benzoyl-N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

IUPAC name

8-benzoyl-N-[2-(34-diethoxyphenyl)ethyl]-1-methyl-[124]triazolo[43-a]quinoxalin-4-amine

SMILES

CCOc(ccc(CCNc1nc(ccc(C(c2ccccc2)=O)c2)c2n2c1nnc2C)c1)c1OCC

InChI

InChI=1S/C29H29N5O3/c1-4-36-25-14-11-20(17-26(25)37-5-2)15-16-30-28-29-33-32-19(3)34(29)24-18-22(12-13-23(24)31-28)27(35)21-9-7-6-8-10-21/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,30,31)

InChI Key

UJSBQLKKWSBADF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09696541

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.118

Distribution Coefficient, logD

4.118

Water Solubility, LogSw

-4.19

Polar Surface Area

69.301

Acid Dissociation Constant (pKa)

21.00

Base Dissociation Constant (pKb)

9.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

E881-0191 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 E881-0191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E881-0191?
Check Price and Availability of E881-0191, 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 E881-0191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E881-0191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E881-0191
  • 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 E881-0191 available by request