8016-9027 Screening compound: 1'-(2-chlorobenzyl)-5-methyl-5-phenylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one

8016-9027 Screening compound: 1'-(2-chlorobenzyl)-5-methyl-5-phenylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
8016-9027 Screening compound: 1'-(2-chlorobenzyl)-5-methyl-5-phenylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9027
1'-(2-chlorobenzyl)-5-methyl-5-phenylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one

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

8016-9027

Molecular Formula

C25H22ClNO3 (C25 H22 ClNO3)

Compound Name

1'-(2-chlorobenzyl)-5-methyl-5-phenylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one

IUPAC name

1'-[(2-chlorophenyl)methyl]-5-methyl-5-phenyl-1'2'-dihydrospiro[13-dioxane-23'-indol]-2'-one

SMILES

CC1(COC(c(cccc2)c2N2Cc(cccc3)c3Cl)(C2=O)OC1)c1ccccc1

InChI

InChI=1S/C25H22ClNO3/c1-24(19-10-3-2-4-11-19)16-29-25(30-17-24)20-12-6-8-14-22(20)27(23(25)28)15-18-9-5-7-13-21(18)26/h2-14H,15-17H2,1H3

InChI Key

PSZAHTZMUDAOJW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860151

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.91

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.749

Distribution Coefficient, logD

5.749

Water Solubility, LogSw

-5.78

Polar Surface Area

32.966

Acid Dissociation Constant (pKa)

26.07

Base Dissociation Constant (pKb)

-2.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

8016-9027 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-9027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9027?
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What is the minimum amount of 8016-9027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9027
  • 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 8016-9027 available by request