3387-0061 Screening compound: 2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

3387-0061 Screening compound: 2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
3387-0061 Screening compound: 2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3387-0061
2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

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

3387-0061

Molecular Formula

C18H20N2O5 (C18 H20 N2 O5)

Compound Name

2-(4-ethoxy-2-nitrophenyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

IUPAC name

2-(4-ethoxy-2-nitrophenyl)-56-dimethyl-233a477a-hexahydro-1H-isoindole-13-dione

SMILES

CCOc(cc1)cc([N+]([O-])=O)c1N(C(C1C2CC(C)=C(C)C1)=O)C2=O

InChI

InChI=1S/C18H20N2O5/c1-4-25-12-5-6-15(16(9-12)20(23)24)19-17(21)13-7-10(2)11(3)8-14(13)18(19)22/h5-6,9,13-14H,4,7-8H2,1-3H3

InChI Key

RYVUKMBSSWACAK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00995499

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.37

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.801

Distribution Coefficient, logD

2.801

Water Solubility, LogSw

-3.24

Polar Surface Area

68.975

Acid Dissociation Constant (pKa)

17.38

Base Dissociation Constant (pKb)

-11.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.40

3387-0061 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 3387-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3387-0061?
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What is the minimum amount of 3387-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3387-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3387-0061
  • 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 3387-0061 available by request