5991-0024 Screening compound: benzyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5991-0024 Screening compound: benzyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5991-0024 Screening compound: benzyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0024
benzyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

5991-0024

Molecular Formula

C26H25Cl2NO3 (C26 H25 Cl2 NO3)

Compound Name

benzyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

benzyl 4-(23-dichlorophenyl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c3cccc(Cl)c3Cl)C(OCc3ccccc3)=O)=C2C1=O

InChI

InChI=1S/C26H25Cl2NO3/c1-15-21(25(31)32-14-16-8-5-4-6-9-16)22(17-10-7-11-18(27)24(17)28)23-19(29-15)12-26(2,3)13-20(23)30/h4-11,22,29H,12-14H2,1-3H3/t22-/m0/s1

InChI Key

MCVJWFNBRQOJOE-QFIPXVFZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.279

Distribution Coefficient, logD

2.412

Water Solubility, LogSw

-6.22

Polar Surface Area

44.779

Acid Dissociation Constant (pKa)

3.53

Base Dissociation Constant (pKb)

-3.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

References: we are preparing a list of scientific research reports with 5991-0024 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0024?
Check Price and Availability of 5991-0024, 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 5991-0024 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0024
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0024
  • 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 5991-0024 available by request