8017-0969 Screening compound: N~1~-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-chlorobenzamide

8017-0969 Screening compound: N~1~-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-chlorobenzamide
8017-0969 Screening compound: N~1~-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-chlorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0969
N~1~-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-chlorobenzamide

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

8017-0969

Molecular Formula

C22H15BrClNO4 (C22 H15 BrClNO4)

Compound Name

N~1~-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-chlorobenzamide

IUPAC name

N-[7-(2-bromobenzoyl)-23-dihydro-14-benzodioxin-6-yl]-2-chlorobenzamide

SMILES

O=C(c(cccc1)c1Br)c(cc1OCCOc1c1)c1NC(c(cccc1)c1Cl)=O

InChI

InChI=1S/C22H15BrClNO4/c23-16-7-3-1-5-13(16)21(26)15-11-19-20(29-10-9-28-19)12-18(15)25-22(27)14-6-2-4-8-17(14)24/h1-8,11-12H,9-10H2,(H,25,27)

InChI Key

RSKLBGWNDUULDU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06003606

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.72

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.147

Distribution Coefficient, logD

3.122

Water Solubility, LogSw

-4.48

Polar Surface Area

51.922

Acid Dissociation Constant (pKa)

6.42

Base Dissociation Constant (pKb)

-4.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.09

8017-0969 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 8017-0969 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0969?
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What is the minimum amount of 8017-0969 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0969
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0969
  • 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 8017-0969 available by request