S512-0277 Screening compound: 1-[3-(3-fluorophenoxy)pyrrolidine-1-carbonyl]isoquinoline

S512-0277 Screening compound: 1-[3-(3-fluorophenoxy)pyrrolidine-1-carbonyl]isoquinoline
S512-0277 Screening compound: 1-[3-(3-fluorophenoxy)pyrrolidine-1-carbonyl]isoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound S512-0277
1-[3-(3-fluorophenoxy)pyrrolidine-1-carbonyl]isoquinoline

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

S512-0277

Molecular Formula

C20H17FN2O2 (C20 H17 FN2 O2)

Compound Name

1-[3-(3-fluorophenoxy)pyrrolidine-1-carbonyl]isoquinoline

IUPAC name

1-[3-(3-fluorophenoxy)pyrrolidine-1-carbonyl]isoquinoline

SMILES

O=C(c1nccc2ccccc12)N(CC1)CC1Oc1cccc(F)c1

InChI

InChI=1S/C20H17FN2O2/c21-15-5-3-6-16(12-15)25-17-9-11-23(13-17)20(24)19-18-7-2-1-4-14(18)8-10-22-19/h1-8,10,12,17H,9,11,13H2/t17-/m0/s1

InChI Key

MOCPALPSEBHFPV-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD32224669

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.268

Distribution Coefficient, logD

3.268

Water Solubility, LogSw

-3.31

Polar Surface Area

32.995

Acid Dissociation Constant (pKa)

27.33

Base Dissociation Constant (pKb)

1.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

S512-0277 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S512-0277 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S512-0277?
Check Price and Availability of S512-0277, 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 S512-0277 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S512-0277
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S512-0277
  • 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 S512-0277 available by request