S996-0868 Screening compound: 1-[2-(furan-2-carbonyl)-3a-(methoxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one

S996-0868 Screening compound: 1-[2-(furan-2-carbonyl)-3a-(methoxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one
S996-0868 Screening compound: 1-[2-(furan-2-carbonyl)-3a-(methoxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S996-0868
1-[2-(furan-2-carbonyl)-3a-(methoxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethan-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

S996-0868

Molecular Formula

C16H22N2O4 (C16 H22 N2 O4)

Compound Name

1-[2-(furan-2-carbonyl)-3a-(methoxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one

IUPAC name

1-[(3aR7aS)-2-(furan-2-carbonyl)-3a-(methoxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]ethan-1-one

SMILES

CC(N1C[C@](COC)(CN(C2)C(c3ccco3)=O)[C@H]2CC1)=O

InChI

InChI=1S/C16H22N2O4/c1-12(19)17-6-5-13-8-18(10-16(13,9-17)11-21-2)15(20)14-4-3-7-22-14/h3-4,7,13H,5-6,8-11H2,1-2H3/t13-,16-/m1/s1

InChI Key

LBZMZNUCMWKZOA-CZUORRHYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

306.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.483

Distribution Coefficient, logD

0.483

Water Solubility, LogSw

-1.19

Polar Surface Area

51.171

Acid Dissociation Constant (pKa)

24.63

Base Dissociation Constant (pKb)

5.65

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

62.50

S996-0868 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S996-0868 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S996-0868?
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What is the minimum amount of S996-0868 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S996-0868
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S996-0868
  • 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 S996-0868 available by request