J036-0111 Screening compound: methyl 2-[6,7-diethoxy-2-(2-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate

J036-0111 Screening compound: methyl 2-[6,7-diethoxy-2-(2-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
J036-0111 Screening compound: methyl 2-[6,7-diethoxy-2-(2-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound J036-0111
methyl 2-[6,7-diethoxy-2-(2-methylbenzenesulfonyl)-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

J036-0111

Molecular Formula

C23H29NO6S (C23 H29 NO6 S)

Compound Name

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

IUPAC name

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

SMILES

CCOc1cc(CCN(C2CC(OC)=O)S(c3c(C)cccc3)(=O)=O)c2cc1OCC

InChI

InChI=1S/C23H29NO6S/c1-5-29-20-13-17-11-12-24(31(26,27)22-10-8-7-9-16(22)3)19(15-23(25)28-4)18(17)14-21(20)30-6-2/h7-10,13-14,19H,5-6,11-12,15H2,1-4H3/t19-/m0/s1

InChI Key

QNNKOIHSTWRODV-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.55

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

2.745

Distribution Coefficient, logD

2.745

Water Solubility, LogSw

-3.19

Polar Surface Area

66.924

Acid Dissociation Constant (pKa)

22.29

Base Dissociation Constant (pKb)

-5.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

References: we are preparing a list of scientific research reports with J036-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J036-0111?
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What is the minimum amount of J036-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J036-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J036-0111
  • 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 J036-0111 available by request