4099-6442 Screening compound: (oxolan-2-yl)methyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4099-6442 Screening compound: (oxolan-2-yl)methyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4099-6442 Screening compound: (oxolan-2-yl)methyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4099-6442
(oxolan-2-yl)methyl 4-(3,4-dichlorophenyl)-2-methyl-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

4099-6442

Molecular Formula

C22H23Cl2NO4 (C22 H23 Cl2 NO4)

Compound Name

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

IUPAC name

(oxolan-2-yl)methyl 4-(34-dichlorophenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CCC1)=C(C2c(cc3)cc(Cl)c3Cl)C1=O)=C2C(OCC1OCCC1)=O

InChI

InChI=1S/C22H23Cl2NO4/c1-12-19(22(27)29-11-14-4-3-9-28-14)20(13-7-8-15(23)16(24)10-13)21-17(25-12)5-2-6-18(21)26/h7-8,10,14,20,25H,2-6,9,11H2,1H3

InChI Key

VXZUKRAFFSJKCM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02375931

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.33

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

4.255

Distribution Coefficient, logD

0.359

Water Solubility, LogSw

-4.51

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

45.50

4099-6442 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4099-6442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4099-6442?
Check Price and Availability of 4099-6442, 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 4099-6442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4099-6442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4099-6442
  • 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 4099-6442 available by request