6451-0727 Screening compound: propan-2-yl 1-oxo-1H-isothiochromene-3-carboxylate

6451-0727 Screening compound: propan-2-yl 1-oxo-1H-isothiochromene-3-carboxylate
6451-0727 Screening compound: propan-2-yl 1-oxo-1H-isothiochromene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6451-0727
propan-2-yl 1-oxo-1H-isothiochromene-3-carboxylate

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

6451-0727

Molecular Formula

C13H12O3S (C13 H12 O3 S)

Compound Name

propan-2-yl 1-oxo-1H-isothiochromene-3-carboxylate

IUPAC name

propan-2-yl 1-oxo-1H-isothiochromene-3-carboxylate

SMILES

CC(C)OC(C(S1)=Cc(cccc2)c2C1=O)=O

InChI

InChI=1S/C13H12O3S/c1-8(2)16-12(14)11-7-9-5-3-4-6-10(9)13(15)17-11/h3-8H,1-2H3

InChI Key

ULRXFROSSPCGDJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04066438

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

248.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.202

Distribution Coefficient, logD

3.202

Water Solubility, LogSw

-3.59

Polar Surface Area

33.664

Acid Dissociation Constant (pKa)

29.31

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

6451-0727 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

GABA Library (7115 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Therapeutical areas:
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6451-0727 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6451-0727?
Check Price and Availability of 6451-0727, 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 6451-0727 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6451-0727
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6451-0727
  • 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 6451-0727 available by request