E540-0868 Screening compound: methyl 2-[6,7-diethoxy-2-(2,4,6-trimethylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate

E540-0868 Screening compound: methyl 2-[6,7-diethoxy-2-(2,4,6-trimethylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
E540-0868 Screening compound: methyl 2-[6,7-diethoxy-2-(2,4,6-trimethylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound E540-0868
methyl 2-[6,7-diethoxy-2-(2,4,6-trimethylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate

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

E540-0868

Molecular Formula

C25H33NO6S (C25 H33 NO6 S)

Compound Name

methyl 2-[6,7-diethoxy-2-(2,4,6-trimethylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate

IUPAC name

methyl 2-[67-diethoxy-2-(246-trimethylbenzenesulfonyl)-1234-tetrahydroisoquinolin-1-yl]acetate

SMILES

CCOc1cc(CCN(C2CC(OC)=O)S(c3c(C)cc(C)cc3C)(=O)=O)c2cc1OCC

InChI

InChI=1S/C25H33NO6S/c1-7-31-22-13-19-9-10-26(33(28,29)25-17(4)11-16(3)12-18(25)5)21(15-24(27)30-6)20(19)14-23(22)32-8-2/h11-14,21H,7-10,15H2,1-6H3/t21-/m0/s1

InChI Key

UTPWFFHFILVVEW-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14897275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.61

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.891

Distribution Coefficient, logD

3.891

Water Solubility, LogSw

-3.83

Polar Surface Area

66.924

Acid Dissociation Constant (pKa)

22.29

Base Dissociation Constant (pKb)

-5.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

E540-0868 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with E540-0868 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E540-0868?
Check Price and Availability of E540-0868, 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 E540-0868 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E540-0868
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E540-0868
  • 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 E540-0868 available by request