S858-1821 Screening compound: 1-{5-[(4-fluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}-2-methoxyethan-1-one

S858-1821 Screening compound: 1-{5-[(4-fluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}-2-methoxyethan-1-one
S858-1821 Screening compound: 1-{5-[(4-fluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}-2-methoxyethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1821
1-{5-[(4-fluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}-2-methoxyethan-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

S858-1821

Molecular Formula

C18H25FN2O3 (C18 H25 FN2 O3)

Compound Name

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

IUPAC name

1-[(3aS7aR)-5-[(4-fluorophenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-methoxyethan-1-one

SMILES

COCC(N(C1)C[C@]2(CO)[C@H]1CCN(Cc(cc1)ccc1F)C2)=O

InChI

InChI=1S/C18H25FN2O3/c1-24-10-17(23)21-9-15-6-7-20(11-18(15,12-21)13-22)8-14-2-4-16(19)5-3-14/h2-5,15,22H,6-13H2,1H3/t15-,18-/m1/s1

InChI Key

CMWUUXZGZMUPDC-CRAIPNDOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.560

Distribution Coefficient, logD

-0.886

Water Solubility, LogSw

-1.40

Polar Surface Area

45.797

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

8.83

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.11

S858-1821 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S858-1821 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1821?
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What is the minimum amount of S858-1821 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1821
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1821
  • 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 S858-1821 available by request