2233-0247 Screening compound: methyl 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)benzoate

2233-0247 Screening compound: methyl 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)benzoate
2233-0247 Screening compound: methyl 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2233-0247
methyl 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-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

2233-0247

Molecular Formula

C18H16ClNO4 (C18 H16 ClNO4)

Compound Name

methyl 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)benzoate

IUPAC name

methyl 2-chloro-5-{35-dioxo-4-azatricyclo[5.2.2.0^{26}]undec-8-en-4-yl}benzoate

SMILES

COC(c(cc(cc1)N(C(C2C(CC3)C=CC3C22)=O)C2=O)c1Cl)=O

InChI

InChI=1S/C18H16ClNO4/c1-24-18(23)12-8-11(6-7-13(12)19)20-16(21)14-9-2-3-10(5-4-9)15(14)17(20)22/h2-3,6-10,14-15H,4-5H2,1H3

InChI Key

AUAYQCODRLOXOU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01930491

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.78

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.492

Distribution Coefficient, logD

2.492

Water Solubility, LogSw

-3.35

Polar Surface Area

50.166

Acid Dissociation Constant (pKa)

17.46

Base Dissociation Constant (pKb)

-8.46

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

38.90

2233-0247 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 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
  • Pool

References: we are preparing a list of scientific research reports with 2233-0247 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2233-0247?
Check Price and Availability of 2233-0247, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 2233-0247 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2233-0247
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2233-0247
  • 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 2233-0247 available by request