2233-0241 Screening compound: ethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)benzoate

2233-0241 Screening compound: ethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)benzoate
2233-0241 Screening compound: ethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2233-0241
ethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)benzoate

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

2233-0241

Molecular Formula

C20H19NO4 (C20 H19 NO4)

Compound Name

ethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)benzoate

IUPAC name

ethyl 3-{3'5'-dioxo-4'-azaspiro[cyclopropane-110'-tricyclo[5.2.1.0^{26}]decan]-8'-en-4'-yl}benzoate

SMILES

CCOC(c1cccc(N(C(C(C23)C4C=CC3C43CC3)=O)C2=O)c1)=O

InChI

InChI=1S/C20H19NO4/c1-2-25-19(24)11-4-3-5-12(10-11)21-17(22)15-13-6-7-14(16(15)18(21)23)20(13)8-9-20/h3-7,10,13-16H,2,8-9H2,1H3

InChI Key

LTYOSFJRLOPDLJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02276805

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.995

Distribution Coefficient, logD

1.995

Water Solubility, LogSw

-2.22

Polar Surface Area

50.730

Acid Dissociation Constant (pKa)

16.42

Base Dissociation Constant (pKb)

-7.89

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

45.00

2233-0241 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 2233-0241 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2233-0241?
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What is the minimum amount of 2233-0241 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2233-0241
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2233-0241
  • 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 2233-0241 available by request