0644-0032 Screening compound: (2E)-4-oxo-4-(1,2,3,4-tetrahydroquinolin-1-yl)but-2-enoic acid

0644-0032 Screening compound: (2E)-4-oxo-4-(1,2,3,4-tetrahydroquinolin-1-yl)but-2-enoic acid
0644-0032 Screening compound: (2E)-4-oxo-4-(1,2,3,4-tetrahydroquinolin-1-yl)but-2-enoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 0644-0032
(2E)-4-oxo-4-(1,2,3,4-tetrahydroquinolin-1-yl)but-2-enoic acid

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

0644-0032

Molecular Formula

C13H13NO3 (C13 H13 NO3)

Compound Name

(2E)-4-oxo-4-(1,2,3,4-tetrahydroquinolin-1-yl)but-2-enoic acid

IUPAC name

(2E)-4-oxo-4-(1234-tetrahydroquinolin-1-yl)but-2-enoic acid

SMILES

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

InChI

InChI=1S/C13H13NO3/c15-12(7-8-13(16)17)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6-8H,3,5,9H2,(H,16,17)

InChI Key

CBGATFOXQAAEQZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00523066

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

231.25

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.809

Distribution Coefficient, logD

-2.449

Water Solubility, LogSw

-1.95

Polar Surface Area

43.679

Acid Dissociation Constant (pKa)

3.14

Base Dissociation Constant (pKb)

2.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

0644-0032 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 0644-0032 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0644-0032?
Check Price and Availability of 0644-0032, 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 0644-0032 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0644-0032
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0644-0032
  • 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 0644-0032 available by request