8012-8949 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-(pyrrolidin-1-yl)propan-1-one

8012-8949 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-(pyrrolidin-1-yl)propan-1-one
8012-8949 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-(pyrrolidin-1-yl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-8949
3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-(pyrrolidin-1-yl)propan-1-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

8012-8949

Molecular Formula

C21H23NO4 (C21 H23 NO4)

Compound Name

3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-(pyrrolidin-1-yl)propan-1-one

IUPAC name

3-(2H-13-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-(pyrrolidin-1-yl)propan-1-one

SMILES

COc1c(C(CC(N2CCCC2)=O)c(cc2)cc3c2OCO3)cccc1

InChI

InChI=1S/C21H23NO4/c1-24-18-7-3-2-6-16(18)17(13-21(23)22-10-4-5-11-22)15-8-9-19-20(12-15)26-14-25-19/h2-3,6-9,12,17H,4-5,10-11,13-14H2,1H3/t17-/m0/s1

InChI Key

AEGHNVIUXMRJME-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03075539

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.990

Distribution Coefficient, logD

3.990

Water Solubility, LogSw

-4.14

Polar Surface Area

41.200

Acid Dissociation Constant (pKa)

22.38

Base Dissociation Constant (pKb)

-2.13

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

8012-8949 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

CNS targets activity set (6557 compounds)

DGK Inhibitors Library (10558 compounds)

Human GPCR Annotated Library (5539 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8012-8949 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-8949?
Check Price and Availability of 8012-8949, 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 8012-8949 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-8949
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-8949
  • 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 8012-8949 available by request