3406-0085 Screening compound: 4-(2,5-dichlorophenyl)-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione

3406-0085 Screening compound: 4-(2,5-dichlorophenyl)-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione
3406-0085 Screening compound: 4-(2,5-dichlorophenyl)-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3406-0085
4-(2,5-dichlorophenyl)-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-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

3406-0085

Molecular Formula

C16H13Cl2NO2 (C16 H13 Cl2 NO2)

Compound Name

4-(2,5-dichlorophenyl)-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione

IUPAC name

4-(25-dichlorophenyl)-4-azatricyclo[5.2.2.0^{26}]undec-8-ene-35-dione

SMILES

O=C(C1C(CC2)C=CC2C1C1=O)N1c(cc(cc1)Cl)c1Cl

InChI

InChI=1S/C16H13Cl2NO2/c17-10-5-6-11(18)12(7-10)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,13-14H,3-4H2

InChI Key

ICSOSXBQUWNACL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01176530

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.19

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.094

Distribution Coefficient, logD

3.094

Water Solubility, LogSw

-3.43

Polar Surface Area

28.692

Acid Dissociation Constant (pKa)

16.84

Base Dissociation Constant (pKb)

-8.30

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

37.50

3406-0085 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 3406-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3406-0085?
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What is the minimum amount of 3406-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3406-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3406-0085
  • 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 3406-0085 available by request