4099-6528 Screening compound: (oxolan-2-yl)methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4099-6528 Screening compound: (oxolan-2-yl)methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4099-6528 Screening compound: (oxolan-2-yl)methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4099-6528
(oxolan-2-yl)methyl 2-methyl-4-(4-methylphenyl)-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

4099-6528

Molecular Formula

C23H27NO4 (C23 H27 NO4)

Compound Name

(oxolan-2-yl)methyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

(oxolan-2-yl)methyl 2-methyl-4-(4-methylphenyl)-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

Cc1ccc(C2C(C(CCC3)=O)=C3NC(C)=C2C(OCC2OCCC2)=O)cc1

InChI

InChI=1S/C23H27NO4/c1-14-8-10-16(11-9-14)21-20(23(26)28-13-17-5-4-12-27-17)15(2)24-18-6-3-7-19(25)22(18)21/h8-11,17,21,24H,3-7,12-13H2,1-2H3

InChI Key

NMCYKJNQQMGXSK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02375992

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.47

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

3.219

Distribution Coefficient, logD

-0.677

Water Solubility, LogSw

-3.46

Polar Surface Area

53.433

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.80

4099-6528 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4099-6528 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4099-6528?
Check Price and Availability of 4099-6528, 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 4099-6528 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4099-6528
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4099-6528
  • 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 4099-6528 available by request