1186-0460 Screening compound: 2-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 2,3,4,5,6-pentachlorobenzoate

1186-0460 Screening compound: 2-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 2,3,4,5,6-pentachlorobenzoate
1186-0460 Screening compound: 2-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 2,3,4,5,6-pentachlorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1186-0460
2-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 2,3,4,5,6-pentachlorobenzoate

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

1186-0460

Molecular Formula

C26H19Cl5N2O4 (C26 H19 Cl5 N2 O4)

Compound Name

2-[1,3-dioxo-6-piperidino-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 2,3,4,5,6-pentachlorobenzoate

IUPAC name

2-[24-dioxo-8-(piperidin-1-yl)-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaen-3-yl]ethyl 23456-pentachlorobenzoate

SMILES

O=C(c(c(Cl)c(c(Cl)c1Cl)Cl)c1Cl)OCCN(C(c(cccc12)c1c1ccc2N2CCCCC2)=O)C1=O

InChI

InChI=1S/C26H19Cl5N2O4/c27-19-18(20(28)22(30)23(31)21(19)29)26(36)37-12-11-33-24(34)14-6-4-5-13-16(32-9-2-1-3-10-32)8-7-15(17(13)14)25(33)35/h4-8H,1-3,9-12H2

InChI Key

NJQUHFPKONZONE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01838591

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

600.71

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.483

Distribution Coefficient, logD

7.483

Water Solubility, LogSw

-7.57

Polar Surface Area

53.032

Acid Dissociation Constant (pKa)

26.73

Base Dissociation Constant (pKb)

2.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

References: we are preparing a list of scientific research reports with 1186-0460 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1186-0460?
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What is the minimum amount of 1186-0460 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1186-0460
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1186-0460
  • 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 1186-0460 available by request