S858-3682 Screening compound: 1-[2-(furan-2-carbonyl)-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one

S858-3682 Screening compound: 1-[2-(furan-2-carbonyl)-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one
S858-3682 Screening compound: 1-[2-(furan-2-carbonyl)-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-3682
1-[2-(furan-2-carbonyl)-3a-(hydroxymethyl)-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

S858-3682

Molecular Formula

C15H20N2O4 (C15 H20 N2 O4)

Compound Name

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

IUPAC name

1-[(3aS7aR)-2-(furan-2-carbonyl)-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]ethan-1-one

SMILES

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

InChI

InChI=1S/C15H20N2O4/c1-11(19)16-5-4-12-7-17(9-15(12,8-16)10-18)14(20)13-3-2-6-21-13/h2-3,6,12,18H,4-5,7-10H2,1H3/t12-,15-/m1/s1

InChI Key

ACHMHMYFMNXKCT-IUODEOHRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

292.33

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

-0.058

Distribution Coefficient, logD

-0.058

Water Solubility, LogSw

-0.95

Polar Surface Area

59.863

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

6.07

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

S858-3682 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S858-3682 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-3682?
Check Price and Availability of S858-3682, 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 S858-3682 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-3682
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-3682
  • 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 S858-3682 available by request