5546-0082 Screening compound: N~5~-(2-methoxydibenzo[b,d]furan-3-yl)-1,3-benzodioxole-5-carboxamide

5546-0082 Screening compound: N~5~-(2-methoxydibenzo[b,d]furan-3-yl)-1,3-benzodioxole-5-carboxamide
5546-0082 Screening compound: N~5~-(2-methoxydibenzo[b,d]furan-3-yl)-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5546-0082
N~5~-(2-methoxydibenzo[b,d]furan-3-yl)-1,3-benzodioxole-5-carboxamide

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

5546-0082

Molecular Formula

C21H15NO5 (C21 H15 NO5)

Compound Name

N~5~-(2-methoxydibenzo[b,d]furan-3-yl)-1,3-benzodioxole-5-carboxamide

IUPAC name

N-{4-methoxy-8-oxatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)351012-hexaen-5-yl}-2H-13-benzodioxole-5-carboxamide

SMILES

COc(cc(c(cccc1)c1o1)c1c1)c1NC(c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C21H15NO5/c1-24-19-9-14-13-4-2-3-5-16(13)27-18(14)10-15(19)22-21(23)12-6-7-17-20(8-12)26-11-25-17/h2-10H,11H2,1H3,(H,22,23)

InChI Key

NNXYSMIQECFDPG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01482165

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.35

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.829

Distribution Coefficient, logD

4.829

Water Solubility, LogSw

-4.92

Polar Surface Area

55.292

Acid Dissociation Constant (pKa)

10.85

Base Dissociation Constant (pKb)

-0.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

5546-0082 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

Human GPCR Annotated Library (5539 compounds)

Human Receptors Annotated Library (5376 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 5546-0082 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5546-0082?
Check Price and Availability of 5546-0082, 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 5546-0082 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5546-0082
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5546-0082
  • 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 5546-0082 available by request