C066-5609 Screening compound: 2-(4-fluorobenzyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxylic acid

C066-5609 Screening compound: 2-(4-fluorobenzyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxylic acid
C066-5609 Screening compound: 2-(4-fluorobenzyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-5609
2-(4-fluorobenzyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxylic acid

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

C066-5609

Molecular Formula

C24H20FNO4 (C24 H20 FNO4)

Compound Name

2-(4-fluorobenzyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxylic acid

IUPAC name

2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-1234-tetrahydroisoquinoline-4-carboxylic acid

SMILES

COc1ccc(C(C(C(O)=O)c2c3cccc2)N(Cc(cc2)ccc2F)C3=O)cc1

InChI

InChI=1S/C24H20FNO4/c1-30-18-12-8-16(9-13-18)22-21(24(28)29)19-4-2-3-5-20(19)23(27)26(22)14-15-6-10-17(25)11-7-15/h2-13,21-22H,14H2,1H3,(H,28,29)

InChI Key

HXLVJBPGOYRQLH-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.490

Distribution Coefficient, logD

0.768

Water Solubility, LogSw

-3.56

Polar Surface Area

51.603

Acid Dissociation Constant (pKa)

4.68

Base Dissociation Constant (pKb)

-9.97

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.67

References: we are preparing a list of scientific research reports with C066-5609 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-5609?
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What is the minimum amount of C066-5609 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-5609
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-5609
  • 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 C066-5609 available by request