4861-0090 Screening compound: 1-[4-acetyl-2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]ethan-1-one

4861-0090 Screening compound: 1-[4-acetyl-2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]ethan-1-one
4861-0090 Screening compound: 1-[4-acetyl-2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4861-0090
1-[4-acetyl-2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]ethan-1-one

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

4861-0090

Molecular Formula

C17H19NO2 (C17 H19 NO2)

Compound Name

1-[4-acetyl-2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]ethan-1-one

IUPAC name

1-[4-acetyl-25-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]ethan-1-one

SMILES

CC(c(c(C(C)=O)c1C)c(C)n1-c1ccc(C)cc1)=O

InChI

InChI=1S/C17H19NO2/c1-10-6-8-15(9-7-10)18-11(2)16(13(4)19)17(12(18)3)14(5)20/h6-9H,1-5H3

InChI Key

QMYAWBHQISSURJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01068848

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

269.34

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.820

Distribution Coefficient, logD

2.820

Water Solubility, LogSw

-3.04

Polar Surface Area

30.333

Acid Dissociation Constant (pKa)

22.02

Base Dissociation Constant (pKb)

-2.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

4861-0090 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Fragments Library (11262 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Structure:
  • Fragments

References: we are preparing a list of scientific research reports with 4861-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4861-0090?
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What is the minimum amount of 4861-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4861-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4861-0090
  • 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 4861-0090 available by request