1000-0158 Screening compound: (2E)-3-phenyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)prop-2-en-1-one

1000-0158 Screening compound: (2E)-3-phenyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)prop-2-en-1-one
1000-0158 Screening compound: (2E)-3-phenyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)prop-2-en-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1000-0158
(2E)-3-phenyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)prop-2-en-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

1000-0158

Molecular Formula

C18H17NO (C18 H17 NO)

Compound Name

(2E)-3-phenyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)prop-2-en-1-one

IUPAC name

(2E)-3-phenyl-1-(1234-tetrahydroquinolin-1-yl)prop-2-en-1-one

SMILES

O=C(/C=C/c1ccccc1)N(CCC1)c2c1cccc2

InChI

InChI=1S/C18H17NO/c20-18(13-12-15-7-2-1-3-8-15)19-14-6-10-16-9-4-5-11-17(16)19/h1-5,7-9,11-13H,6,10,14H2

InChI Key

SFOVHKYYGVAXCU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00583904

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

263.34

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

3.977

Distribution Coefficient, logD

3.977

Water Solubility, LogSw

-4.28

Polar Surface Area

15.024

Acid Dissociation Constant (pKa)

26.00

Base Dissociation Constant (pKb)

3.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

1000-0158 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1000-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1000-0158?
Check Price and Availability of 1000-0158, 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 1000-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1000-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1000-0158
  • 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 1000-0158 available by request