J036-0094 Screening compound: methyl 2-{6,7-diethoxy-2-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetate

J036-0094 Screening compound: methyl 2-{6,7-diethoxy-2-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetate
J036-0094 Screening compound: methyl 2-{6,7-diethoxy-2-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound J036-0094
methyl 2-{6,7-diethoxy-2-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}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

J036-0094

Molecular Formula

C22H26FNO6S (C22 H26 FNO6 S)

Compound Name

methyl 2-{6,7-diethoxy-2-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetate

IUPAC name

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

SMILES

CCOc1cc(CCN(C2CC(OC)=O)S(c(cc3)ccc3F)(=O)=O)c2cc1OCC

InChI

InChI=1S/C22H26FNO6S/c1-4-29-20-12-15-10-11-24(31(26,27)17-8-6-16(23)7-9-17)19(14-22(25)28-3)18(15)13-21(20)30-5-2/h6-9,12-13,19H,4-5,10-11,14H2,1-3H3/t19-/m0/s1

InChI Key

YGKDRYBCRDAGFF-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14897283

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.52

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

2.615

Distribution Coefficient, logD

2.615

Water Solubility, LogSw

-3.08

Polar Surface Area

66.924

Acid Dissociation Constant (pKa)

22.29

Base Dissociation Constant (pKb)

-6.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.91

J036-0094 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J036-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J036-0094?
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What is the minimum amount of J036-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J036-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J036-0094
  • 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 J036-0094 available by request