5871-0681 Screening compound: 12-(3-chloro-2-methylphenyl)-11H-dibenzo[5,6:7,8][1,4]dioxocino[2,3-f]isoindole-11,13(12H)-dione

5871-0681 Screening compound: 12-(3-chloro-2-methylphenyl)-11H-dibenzo[5,6:7,8][1,4]dioxocino[2,3-f]isoindole-11,13(12H)-dione
5871-0681 Screening compound: 12-(3-chloro-2-methylphenyl)-11H-dibenzo[5,6:7,8][1,4]dioxocino[2,3-f]isoindole-11,13(12H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5871-0681
12-(3-chloro-2-methylphenyl)-11H-dibenzo[5,6:7,8][1,4]dioxocino[2,3-f]isoindole-11,13(12H)-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

5871-0681

Molecular Formula

C27H16ClNO4 (C27 H16 ClNO4)

Compound Name

12-(3-chloro-2-methylphenyl)-11H-dibenzo[5,6:7,8][1,4]dioxocino[2,3-f]isoindole-11,13(12H)-dione

IUPAC name

20-(3-chloro-2-methylphenyl)-215-dioxa-20-azapentacyclo[14.7.0.0^{38}.0^{914}.0^{1822}]tricosa-1(16)3579(14)10121722-nonaene-1921-dione

SMILES

Cc(c(N(C(c1c2cc3Oc(cccc4)c4-c(cccc4)c4Oc3c1)=O)C2=O)ccc1)c1Cl

InChI

InChI=1S/C27H16ClNO4/c1-15-20(28)9-6-10-21(15)29-26(30)18-13-24-25(14-19(18)27(29)31)33-23-12-5-3-8-17(23)16-7-2-4-11-22(16)32-24/h2-14H,1H3

InChI Key

PDQLJLQKEYCPGV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03630726

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.88

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.496

Distribution Coefficient, logD

7.496

Water Solubility, LogSw

-6.45

Polar Surface Area

42.378

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-4.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

3.70

5871-0681 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 5871-0681 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5871-0681?
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What is the minimum amount of 5871-0681 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5871-0681
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5871-0681
  • 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 5871-0681 available by request