4191-0913 Screening compound: methyl (5E)-2-methyl-5-[(4-nitrophenyl)methylidene]-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

4191-0913 Screening compound: methyl (5E)-2-methyl-5-[(4-nitrophenyl)methylidene]-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
4191-0913 Screening compound: methyl (5E)-2-methyl-5-[(4-nitrophenyl)methylidene]-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4191-0913
methyl (5E)-2-methyl-5-[(4-nitrophenyl)methylidene]-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

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

4191-0913

Molecular Formula

C14H12N2O5 (C14 H12 N2 O5)

Compound Name

methyl (5E)-2-methyl-5-[(4-nitrophenyl)methylidene]-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

IUPAC name

methyl (5E)-2-methyl-5-[(4-nitrophenyl)methylidene]-4-oxo-45-dihydro-1H-pyrrole-3-carboxylate

SMILES

CC(N/C1=C/c(cc2)ccc2[N+]([O-])=O)=C(C(OC)=O)C1=O

InChI

InChI=1S/C14H12N2O5/c1-8-12(14(18)21-2)13(17)11(15-8)7-9-3-5-10(6-4-9)16(19)20/h3-7,15H,1-2H3

InChI Key

KDASGMCGRWDEHN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01893507

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

288.26

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.288

Distribution Coefficient, logD

2.121

Water Solubility, LogSw

-2.86

Polar Surface Area

78.866

Acid Dissociation Constant (pKa)

7.73

Base Dissociation Constant (pKb)

4.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

4191-0913 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 4191-0913 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4191-0913?
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What is the minimum amount of 4191-0913 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4191-0913
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4191-0913
  • 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 4191-0913 available by request