4181-2581 Screening compound: 3-(4-chlorophenyl)-5-(2-methoxy-4-nitrophenyl)-1',3,3',3a,4,5,6,6a-octahydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6-tetrone

4181-2581 Screening compound: 3-(4-chlorophenyl)-5-(2-methoxy-4-nitrophenyl)-1',3,3',3a,4,5,6,6a-octahydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6-tetrone
4181-2581 Screening compound: 3-(4-chlorophenyl)-5-(2-methoxy-4-nitrophenyl)-1',3,3',3a,4,5,6,6a-octahydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6-tetrone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4181-2581
3-(4-chlorophenyl)-5-(2-methoxy-4-nitrophenyl)-1',3,3',3a,4,5,6,6a-octahydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6-tetrone

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

4181-2581

Molecular Formula

C27H17ClN2O8 (C27 H17 ClN2 O8)

Compound Name

3-(4-chlorophenyl)-5-(2-methoxy-4-nitrophenyl)-1',3,3',3a,4,5,6,6a-octahydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6-tetrone

IUPAC name

3-(4-chlorophenyl)-5-(2-methoxy-4-nitrophenyl)-1'33'3a4566a-octahydrospiro[furo[34-c]pyrrole-12'-indene]-1'3'46-tetrone

SMILES

COc(cc(cc1)[N+]([O-])=O)c1N(C(C(C12)C(c(cc3)ccc3Cl)OC2(C(c2c3cccc2)=O)C3=O)=O)C1=O

InChI

InChI=1S/C27H17ClN2O8/c1-37-19-12-15(30(35)36)10-11-18(19)29-25(33)20-21(26(29)34)27(38-22(20)13-6-8-14(28)9-7-13)23(31)16-4-2-3-5-17(16)24(27)32/h2-12,20-22H,1H3

InChI Key

SWCYMEANQQCZJY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02238918

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

532.89

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.828

Distribution Coefficient, logD

3.828

Water Solubility, LogSw

-4.57

Polar Surface Area

104.446

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

-7.77

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

18.50

4181-2581 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 4181-2581 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4181-2581?
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What is the minimum amount of 4181-2581 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4181-2581
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4181-2581
  • 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 4181-2581 available by request