8013-9975 Screening compound: 4-acetyl-1-(3,4-dimethoxyphenethyl)-3-hydroxy-5-(4-hydroxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

8013-9975 Screening compound: 4-acetyl-1-(3,4-dimethoxyphenethyl)-3-hydroxy-5-(4-hydroxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
8013-9975 Screening compound: 4-acetyl-1-(3,4-dimethoxyphenethyl)-3-hydroxy-5-(4-hydroxyphenyl)-1,5-dihydro-2H-pyrrol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9975
4-acetyl-1-(3,4-dimethoxyphenethyl)-3-hydroxy-5-(4-hydroxyphenyl)-1,5-dihydro-2H-pyrrol-2-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

8013-9975

Molecular Formula

C22H23NO6 (C22 H23 NO6)

Compound Name

4-acetyl-1-(3,4-dimethoxyphenethyl)-3-hydroxy-5-(4-hydroxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

IUPAC name

4-acetyl-1-[2-(34-dimethoxyphenyl)ethyl]-3-hydroxy-5-(4-hydroxyphenyl)-25-dihydro-1H-pyrrol-2-one

SMILES

CC(C(C(c(cc1)ccc1O)N(CCc(cc1)cc(OC)c1OC)C1=O)=C1O)=O

InChI

InChI=1S/C22H23NO6/c1-13(24)19-20(15-5-7-16(25)8-6-15)23(22(27)21(19)26)11-10-14-4-9-17(28-2)18(12-14)29-3/h4-9,12,20,25-26H,10-11H2,1-3H3/t20-/m0/s1

InChI Key

NSQXNJFPGXGXRB-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02737605

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.748

Distribution Coefficient, logD

1.743

Water Solubility, LogSw

-2.03

Polar Surface Area

78.043

Acid Dissociation Constant (pKa)

9.32

Base Dissociation Constant (pKb)

-3.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.27

8013-9975 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-9975 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9975?
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What is the minimum amount of 8013-9975 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9975
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9975
  • 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 8013-9975 available by request