E540-0876 Screening compound: methyl 2-[2-(4-cyclohexylbenzenesulfonyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate

E540-0876 Screening compound: methyl 2-[2-(4-cyclohexylbenzenesulfonyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
E540-0876 Screening compound: methyl 2-[2-(4-cyclohexylbenzenesulfonyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound E540-0876
methyl 2-[2-(4-cyclohexylbenzenesulfonyl)-6,7-diethoxy-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

E540-0876

Molecular Formula

C28H37NO6S (C28 H37 NO6 S)

Compound Name

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

IUPAC name

methyl 2-[2-(4-cyclohexylbenzenesulfonyl)-67-diethoxy-1234-tetrahydroisoquinolin-1-yl]acetate

SMILES

CCOc1cc(CCN(C2CC(OC)=O)S(c3ccc(C4CCCCC4)cc3)(=O)=O)c2cc1OCC

InChI

InChI=1S/C28H37NO6S/c1-4-34-26-17-22-15-16-29(25(19-28(30)33-3)24(22)18-27(26)35-5-2)36(31,32)23-13-11-21(12-14-23)20-9-7-6-8-10-20/h11-14,17-18,20,25H,4-10,15-16,19H2,1-3H3/t25-/m0/s1

InChI Key

ZDEKISNXHBJCJS-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14897281

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

515.67

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.930

Distribution Coefficient, logD

4.930

Water Solubility, LogSw

-4.49

Polar Surface Area

66.845

Acid Dissociation Constant (pKa)

22.29

Base Dissociation Constant (pKb)

-5.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.60

E540-0876 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E540-0876 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E540-0876?
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What is the minimum amount of E540-0876 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E540-0876
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E540-0876
  • 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 E540-0876 available by request