S858-1114 Screening compound: 1-{5-[(3,4-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}ethan-1-one

S858-1114 Screening compound: 1-{5-[(3,4-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}ethan-1-one
S858-1114 Screening compound: 1-{5-[(3,4-dimethoxyphenyl)methyl]-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1114
1-{5-[(3,4-dimethoxyphenyl)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

S858-1114

Molecular Formula

C19H28N2O4 (C19 H28 N2 O4)

Compound Name

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

IUPAC name

1-[(3aS7aR)-5-[(34-dimethoxyphenyl)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(cc1)cc(OC)c1OC)C2)=O

InChI

InChI=1S/C19H28N2O4/c1-14(23)21-10-16-6-7-20(11-19(16,12-21)13-22)9-15-4-5-17(24-2)18(8-15)25-3/h4-5,8,16,22H,6-7,9-13H2,1-3H3/t16-,19-/m1/s1

InChI Key

BDYDRBUGNFHXGY-VQIMIIECSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.620

Distribution Coefficient, logD

-2.394

Water Solubility, LogSw

-1.64

Polar Surface Area

53.629

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

10.41

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

63.16

References: we are preparing a list of scientific research reports with S858-1114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1114?
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What is the minimum amount of S858-1114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1114
  • 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 S858-1114 available by request