8017-3635 Screening compound: 1-[4-(cyanomethyl)phenyl]-1,2,3,5,6,7,8,8a-octahydro-4-quinoliniumolate

8017-3635 Screening compound: 1-[4-(cyanomethyl)phenyl]-1,2,3,5,6,7,8,8a-octahydro-4-quinoliniumolate
8017-3635 Screening compound: 1-[4-(cyanomethyl)phenyl]-1,2,3,5,6,7,8,8a-octahydro-4-quinoliniumolate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-3635
1-[4-(cyanomethyl)phenyl]-1,2,3,5,6,7,8,8a-octahydro-4-quinoliniumolate

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

8017-3635

Molecular Formula

C17H20N2O (C17 H20 N2 O)

Compound Name

1-[4-(cyanomethyl)phenyl]-1,2,3,5,6,7,8,8a-octahydro-4-quinoliniumolate

IUPAC name

1-[4-(cyanomethyl)phenyl]-12356788a-octahydroquinolin-1-ium-4-olate

SMILES

N#CCc(cc1)ccc1[NH+](CC1)C(CCCC2)C2=C1[O-]

InChI

InChI=1S/C17H20N2O/c18-11-9-13-5-7-14(8-6-13)19-12-10-17(20)15-3-1-2-4-16(15)19/h5-8,16,20H,1-4,9-10,12H2

InChI Key

YGYPQKZAWAUTIU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08141956

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

268.36

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.407

Distribution Coefficient, logD

2.407

Water Solubility, LogSw

-1.82

Polar Surface Area

35.570

Acid Dissociation Constant (pKa)

20.46

Base Dissociation Constant (pKb)

-8.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.06

8017-3635 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-3635 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-3635?
Check Price and Availability of 8017-3635, 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 8017-3635 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-3635
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-3635
  • 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 8017-3635 available by request