S858-1007 Screening compound: 1-{5-[(2,5-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}ethan-1-one

S858-1007 Screening compound: 1-{5-[(2,5-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}ethan-1-one
S858-1007 Screening compound: 1-{5-[(2,5-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1007
1-{5-[(2,5-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-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

S858-1007

Molecular Formula

C17H22F2N2O2 (C17 H22 F2 N2 O2)

Compound Name

1-{5-[(2,5-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}ethan-1-one

IUPAC name

1-[(3aS7aR)-5-[(25-difluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]ethan-1-one

SMILES

CC(N(C1)C[C@]2(CO)[C@H]1CCN(Cc(cc(cc1)F)c1F)C2)=O

InChI

InChI=1S/C17H22F2N2O2/c1-12(23)21-8-14-4-5-20(9-17(14,10-21)11-22)7-13-6-15(18)2-3-16(13)19/h2-3,6,14,22H,4-5,7-11H2,1H3/t14-,17-/m1/s1

InChI Key

DXIFKVDAOFJVOO-RHSMWYFYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

324.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.513

Distribution Coefficient, logD

0.315

Water Solubility, LogSw

-1.81

Polar Surface Area

38.369

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

8.57

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

58.82

S858-1007 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S858-1007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1007?
Check Price and Availability of S858-1007, 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 S858-1007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1007
  • 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 S858-1007 available by request