S830-2152 Screening compound: 3-{[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile

S830-2152 Screening compound: 3-{[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile
S830-2152 Screening compound: 3-{[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S830-2152
3-{[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile

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

S830-2152

Molecular Formula

C14H16F2N2O (C14 H16 F2 N2 O)

Compound Name

3-{[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile

IUPAC name

3-{[44-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile

SMILES

N#Cc1cccc(CN(CC2)CC(CO)C2(F)F)c1

InChI

InChI=1S/C14H16F2N2O/c15-14(16)4-5-18(9-13(14)10-19)8-12-3-1-2-11(6-12)7-17/h1-3,6,13,19H,4-5,8-10H2/t13-/m1/s1

InChI Key

SAMSHAPIPIVSHE-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD30468285

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

266.29

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

1.850

Distribution Coefficient, logD

1.676

Water Solubility, LogSw

-1.58

Polar Surface Area

38.076

Acid Dissociation Constant (pKa)

16.08

Base Dissociation Constant (pKb)

7.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S830-2152 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S830-2152 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S830-2152?
Check Price and Availability of S830-2152, 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 S830-2152 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S830-2152
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S830-2152
  • 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 S830-2152 available by request