S878-0006 Screening compound: 2-[(4,4-difluoropyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

S878-0006 Screening compound: 2-[(4,4-difluoropyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
S878-0006 Screening compound: 2-[(4,4-difluoropyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound S878-0006
2-[(4,4-difluoropyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

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

S878-0006

Molecular Formula

C14H18F2N2 (C14 H18 F2 N2)

Compound Name

2-[(4,4-difluoropyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

IUPAC name

2-{[(2S)-44-difluoropyrrolidin-2-yl]methyl}-1234-tetrahydroisoquinoline

SMILES

FC1(CN[C@H](CN(CC2)Cc3c2cccc3)C1)F

InChI

InChI=1S/C14H18F2N2/c15-14(16)7-13(17-10-14)9-18-6-5-11-3-1-2-4-12(11)8-18/h1-4,13,17H,5-10H2/t13-/m1/s1

InChI Key

UMXYSYNWQAIXMQ-CYBMUJFWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

252.31

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

2.163

Distribution Coefficient, logD

2.153

Water Solubility, LogSw

-2.13

Polar Surface Area

16.340

Acid Dissociation Constant (pKa)

24.05

Base Dissociation Constant (pKb)

5.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.14

S878-0006 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with S878-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S878-0006?
Check Price and Availability of S878-0006, 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 S878-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S878-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S878-0006
  • 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 S878-0006 available by request