8012-9527 Screening compound: 2-{4-[3-benzoyl-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenoxy}acetic acid

8012-9527 Screening compound: 2-{4-[3-benzoyl-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenoxy}acetic acid
8012-9527 Screening compound: 2-{4-[3-benzoyl-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenoxy}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9527
2-{4-[3-benzoyl-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenoxy}acetic acid

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

8012-9527

Molecular Formula

C25H18N2O8 (C25 H18 N2 O8)

Compound Name

2-{4-[3-benzoyl-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenoxy}acetic acid

IUPAC name

2-{4-[3-benzoyl-4-hydroxy-2-(3-nitrophenyl)-5-oxo-25-dihydro-1H-pyrrol-1-yl]phenoxy}acetic acid

SMILES

[O-][N+](c1cc(C(C(C(c2ccccc2)=O)=C(C2=O)O)N2c(cc2)ccc2OCC(O)=O)ccc1)=O

InChI

InChI=1S/C25H18N2O8/c28-20(29)14-35-19-11-9-17(10-12-19)26-22(16-7-4-8-18(13-16)27(33)34)21(24(31)25(26)32)23(30)15-5-2-1-3-6-15/h1-13,22,31H,14H2,(H,28,29)/t22-/m1/s1

InChI Key

APXCVKRTGDEGAU-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD03308027

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.43

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.094

Distribution Coefficient, logD

-1.143

Water Solubility, LogSw

-3.48

Polar Surface Area

113.480

Acid Dissociation Constant (pKa)

3.16

Base Dissociation Constant (pKb)

-7.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

8.00

8012-9527 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8012-9527 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9527?
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What is the minimum amount of 8012-9527 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9527
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9527
  • 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 8012-9527 available by request